3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid

C122H206N38O31S2 — CID 162142767

IUPAC3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)CCCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSCc2ccccc2CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(N)=O
InChIInChI=1S/C122H206N38O31S2/c1-65(2)51-78(125)110(185)155-85(35-39-98(127)170)112(187)159-88-63-192-61-74-22-7-8-23-75(74)62-193-64-89(158-111(186)84(37-41-101(174)175)149-99(171)60-147-109(184)77(68(6)161)58-96(168)83(36-40-100(172)173)150-104(179)67(5)148-113(188)86(59-102(176)177)156-114(88)189)115(190)157-87(52-66(3)4)116(191)160-50-20-32-90(160)91(163)33-13-28-76(162)53-70(25-15-45-142-118(131)132)105(180)151-79(29-10-12-43-124)93(165)55-71(21-9-11-42-123)106(181)153-81(31-19-49-146-122(139)140)94(166)56-72(26-16-46-143-119(133)134)108(183)154-82(34-38-97(126)169)95(167)57-73(27-17-47-144-120(135)136)107(182)152-80(30-18-48-145-121(137)138)92(164)54-69(103(128)178)24-14-44-141-117(129)130/h7-8,22-23,65-73,77-90,161H,9-21,24-64,123-125H2,1-6H3,(H2,126,169)(H2,127,170)(H2,128,178)(H,147,184)(H,148,188)(H,149,171)(H,150,179)(H,151,180)(H,152,182)(H,153,181)(H,154,183)(H,155,185)(H,156,189)(H,157,190)(H,158,186)(H,159,187)(H,172,173)(H,174,175)(H,176,177)(H4,129,130,141)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)/t67-,68+,69+,70+,71+,72+,73+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
InChIKeyZKDKUXRFKJYFKF-PTYFPWSWSA-N
MW2765.36 g/mol
LogP-6.84
Rot. Bonds86

About 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid

3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid (PubChem CID 162142767) has the molecular formula C122H206N38O31S2 and a molecular weight of 2765.36 g/mol. Its IUPAC name is 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid
PubChem CID162142767
Molecular FormulaC122H206N38O31S2
Molecular Weight2765.36 g/mol
Exact Mass2763.52
IUPAC Name3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)CCCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSCc2ccccc2CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(N)=O
InChIInChI=1S/C122H206N38O31S2/c1-65(2)51-78(125)110(185)155-85(35-39-98(127)170)112(187)159-88-63-192-61-74-22-7-8-23-75(74)62-193-64-89(158-111(186)84(37-41-101(174)175)149-99(171)60-147-109(184)77(68(6)161)58-96(168)83(36-40-100(172)173)150-104(179)67(5)148-113(188)86(59-102(176)177)156-114(88)189)115(190)157-87(52-66(3)4)116(191)160-50-20-32-90(160)91(163)33-13-28-76(162)53-70(25-15-45-142-118(131)132)105(180)151-79(29-10-12-43-124)93(165)55-71(21-9-11-42-123)106(181)153-81(31-19-49-146-122(139)140)94(166)56-72(26-16-46-143-119(133)134)108(183)154-82(34-38-97(126)169)95(167)57-73(27-17-47-144-120(135)136)107(182)152-80(30-18-48-145-121(137)138)92(164)54-69(103(128)178)24-14-44-141-117(129)130/h7-8,22-23,65-73,77-90,161H,9-21,24-64,123-125H2,1-6H3,(H2,126,169)(H2,127,170)(H2,128,178)(H,147,184)(H,148,188)(H,149,171)(H,150,179)(H,151,180)(H,152,182)(H,153,181)(H,154,183)(H,155,185)(H,156,189)(H,157,190)(H,158,186)(H,159,187)(H,172,173)(H,174,175)(H,176,177)(H4,129,130,141)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)/t67-,68+,69+,70+,71+,72+,73+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
InChIKeyZKDKUXRFKJYFKF-PTYFPWSWSA-N
XLogP-6.84
TPSA1228.96 Ų
H-Bond Donors41
H-Bond Acceptors39
Rotatable Bonds86
Heavy Atoms193
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002765.36
LogP ≤ 5-6.84
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid?
The IUPAC name of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid (CID 162142767) is 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid.
What is the SMILES notation for 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid?
The canonical SMILES for 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid is [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)CCCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSCc2ccccc2CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(N)=O.
What is the InChIKey of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid?
The InChIKey is ZKDKUXRFKJYFKF-PTYFPWSWSA-N. The full InChI is InChI=1S/C122H206N38O31S2/c1-65(2)51-78(125)110(185)155-85(35-39-98(127)170)112(187)159-88-63-192-61-74-22-7-8-23-75(74)62-193-64-89(158-111(186)84(37-41-101(174)175)149-99(171)60-147-109(184)77(68(6)161)58-96(168)83(36-40-100(172)173)150-104(179)67(5)148-113(188)86(59-102(176)177)156-114(88)189)115(190)157-87(52-66(3)4)116(191)160-50-20-32-90(160)91(163)33-13-28-76(162)53-70(25-15-45-142-118(131)132)105(180)151-79(29-10-12-43-124)93(165)55-71(21-9-11-42-123)106(181)153-81(31-19-49-146-122(139)140)94(166)56-72(26-16-46-143-119(133)134)108(183)154-82(34-38-97(126)169)95(167)57-73(27-17-47-144-120(135)136)107(182)152-80(30-18-48-145-121(137)138)92(164)54-69(103(128)178)24-14-44-141-117(129)130/h7-8,22-23,65-73,77-90,161H,9-21,24-64,123-125H2,1-6H3,(H2,126,169)(H2,127,170)(H2,128,178)(H,147,184)(H,148,188)(H,149,171)(H,150,179)(H,151,180)(H,152,182)(H,153,181)(H,154,183)(H,155,185)(H,156,189)(H,157,190)(H,158,186)(H,159,187)(H,172,173)(H,174,175)(H,176,177)(H4,129,130,141)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)/t67-,68+,69+,70+,71+,72+,73+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1.
What are the key properties of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid?
3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid has a molecular weight of 2765.36 g/mol, XLogP of -6.84, 86 rotatable bonds, 41 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid is sourced from PubChem (CID 162142767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).