(1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

C76H103N19O21S3 — CID 163733483

About (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

(1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 163733483) has the molecular formula C76H103N19O21S3 and a molecular weight of 1714.97 g/mol. Its IUPAC name is (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 163733483
• Molecular Formula: C76H103N19O21S3
• Molecular Weight: 1714.97 g/mol
• Exact Mass: 1713.67
• IUPAC Name: (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1(NC(=O)[C@@H]2CSCc3cccc(c3)CSC[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CCC3)C(=O)N2)C[C@H]1C(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C76H103N19O21S3/c1-40(96)61-72(113)86-49(21-22-59(99)100)65(106)88-53(29-43-15-8-5-9-16-43)68(109)91-56(38-119-36-45-18-10-17-44(27-45)35-118-37-55(90-66(107)50(23-26-117-3)84-41(2)97)63(104)82-34-58(98)95-25-12-20-57(95)71(112)93-61)70(111)94-76(32-47(76)73(114)115)74(116)92-54(30-46-33-80-39-83-46)69(110)89-52(28-42-13-6-4-7-14-42)67(108)85-48(19-11-24-81-75(78)79)64(105)87-51(62(77)103)31-60(101)102/h4-8,10,13-15,17-18,27,33,39-40,47-57,61,96H,9,11-12,16,19-26,28-32,34-38H2,1-3H3,(H2,77,103)(H,80,83)(H,82,104)(H,84,97)(H,85,108)(H,86,113)(H,87,105)(H,88,106)(H,89,110)(H,90,107)(H,91,109)(H,92,116)(H,93,112)(H,94,111)(H,99,100)(H,101,102)(H,114,115)(H4,78,79,81)/t40-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,61+,76?/m1/s1
• InChIKey: LBPRUEHCCBFETK-ZRVCPFKCSA-N
• XLogP: -3.80
• TPSA: 635.31 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.97
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 163733483) is (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1(NC(=O)[C@@H]2CSCc3cccc(c3)CSC[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CCC3)C(=O)N2)C[C@H]1C(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is LBPRUEHCCBFETK-ZRVCPFKCSA-N. The full InChI is InChI=1S/C76H103N19O21S3/c1-40(96)61-72(113)86-49(21-22-59(99)100)65(106)88-53(29-43-15-8-5-9-16-43)68(109)91-56(38-119-36-45-18-10-17-44(27-45)35-118-37-55(90-66(107)50(23-26-117-3)84-41(2)97)63(104)82-34-58(98)95-25-12-20-57(95)71(112)93-61)70(111)94-76(32-47(76)73(114)115)74(116)92-54(30-46-33-80-39-83-46)69(110)89-52(28-42-13-6-4-7-14-42)67(108)85-48(19-11-24-81-75(78)79)64(105)87-51(62(77)103)31-60(101)102/h4-8,10,13-15,17-18,27,33,39-40,47-57,61,96H,9,11-12,16,19-26,28-32,34-38H2,1-3H3,(H2,77,103)(H,80,83)(H,82,104)(H,84,97)(H,85,108)(H,86,113)(H,87,105)(H,88,106)(H,89,110)(H,90,107)(H,91,109)(H,92,116)(H,93,112)(H,94,111)(H,99,100)(H,101,102)(H,114,115)(H4,78,79,81)/t40-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,61+,76?/m1/s1.

What are the key properties of (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?

(1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 1714.97 g/mol, XLogP of -3.80, 34 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[[(5R,14S,17S,20S,23S,26R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-20-(2-carboxyethyl)-23-(cyclohexa-1,3-dien-1-ylmethyl)-17-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24-hexaoxo-3,28-dithia-7,10,16,19,22,25-hexazatricyclo[28.3.1.010,14]tetratriaconta-1(34),30,32-triene-26-carbonyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163733483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).