3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid

C110H164N38O30S2 — CID 25170921

About 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid

3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid (PubChem CID 25170921) has the molecular formula C110H164N38O30S2 and a molecular weight of 2562.89 g/mol. Its IUPAC name is 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid
• PubChem CID: 25170921
• Molecular Formula: C110H164N38O30S2
• Molecular Weight: 2562.89 g/mol
• Exact Mass: 2561.19
• IUPAC Name: 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSCC(=O)N2CCN(CC2)c2ccc(cc2)/N=N\c2ccc(cc2)N2CCN(CC2)C(=O)CSC[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C110H164N38O30S2/c1-55(124-83(151)50-123-99(170)79(133-64(10)149)48-65-49-122-71-17-12-11-16-70(65)71)95(166)141-81-52-180-54-85(153)148-46-42-146(43-47-148)69-27-23-67(24-28-69)144-143-66-21-25-68(26-22-66)145-40-44-147(45-41-145)84(152)53-179-51-80(106(177)137-75(20-15-39-121-110(117)118)103(174)134-72(89(112)160)29-33-82(111)150)142-98(169)63(9)129-94(165)60(6)131-101(172)77(31-35-87(156)157)139-105(176)74(19-14-38-120-109(115)116)136-96(167)61(7)127-90(161)56(2)125-92(163)58(4)130-100(171)76(30-34-86(154)155)138-104(175)73(18-13-37-119-108(113)114)135-97(168)62(8)128-91(162)57(3)126-93(164)59(5)132-102(173)78(140-107(81)178)32-36-88(158)159/h11-12,16-17,21-28,49,55-63,72-81,122H,13-15,18-20,29-48,50-54H2,1-10H3,(H2,111,150)(H2,112,160)(H,123,170)(H,124,151)(H,125,163)(H,126,164)(H,127,161)(H,128,162)(H,129,165)(H,130,171)(H,131,172)(H,132,173)(H,133,149)(H,134,174)(H,135,168)(H,136,167)(H,137,177)(H,138,175)(H,139,176)(H,140,178)(H,141,166)(H,142,169)(H,154,155)(H,156,157)(H,158,159)(H4,113,114,119)(H4,115,116,120)(H4,117,118,121)/b144-143-/t55-,56-,57-,58-,59-,60-,61-,62-,63-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
• InChIKey: OCFGMNSOCKDNLI-KKLCKNSPSA-N
• XLogP: -9.74
• TPSA: 1053.39 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 36
• Rotatable Bonds: 38
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2562.89
LogP ≤ 5	-9.74
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid?

The IUPAC name of 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid (CID 25170921) is 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid.

What is the SMILES notation for 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid?

The canonical SMILES for 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSCC(=O)N2CCN(CC2)c2ccc(cc2)/N=N\c2ccc(cc2)N2CCN(CC2)C(=O)CSC[C@@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid?

The InChIKey is OCFGMNSOCKDNLI-KKLCKNSPSA-N. The full InChI is InChI=1S/C110H164N38O30S2/c1-55(124-83(151)50-123-99(170)79(133-64(10)149)48-65-49-122-71-17-12-11-16-70(65)71)95(166)141-81-52-180-54-85(153)148-46-42-146(43-47-148)69-27-23-67(24-28-69)144-143-66-21-25-68(26-22-66)145-40-44-147(45-41-145)84(152)53-179-51-80(106(177)137-75(20-15-39-121-110(117)118)103(174)134-72(89(112)160)29-33-82(111)150)142-98(169)63(9)129-94(165)60(6)131-101(172)77(31-35-87(156)157)139-105(176)74(19-14-38-120-109(115)116)136-96(167)61(7)127-90(161)56(2)125-92(163)58(4)130-100(171)76(30-34-86(154)155)138-104(175)73(18-13-37-119-108(113)114)135-97(168)62(8)128-91(162)57(3)126-93(164)59(5)132-102(173)78(140-107(81)178)32-36-88(158)159/h11-12,16-17,21-28,49,55-63,72-81,122H,13-15,18-20,29-48,50-54H2,1-10H3,(H2,111,150)(H2,112,160)(H,123,170)(H,124,151)(H,125,163)(H,126,164)(H,127,161)(H,128,162)(H,129,165)(H,130,171)(H,131,172)(H,132,173)(H,133,149)(H,134,174)(H,135,168)(H,136,167)(H,137,177)(H,138,175)(H,139,176)(H,140,178)(H,141,166)(H,142,169)(H,154,155)(H,156,157)(H,158,159)(H4,113,114,119)(H4,115,116,120)(H4,117,118,121)/b144-143-/t55-,56-,57-,58-,59-,60-,61-,62-,63-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1.

What are the key properties of 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid?

3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid has a molecular weight of 2562.89 g/mol, XLogP of -9.74, 38 rotatable bonds, 35 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62R)-62-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-32,47-bis(3-carbamimidamidopropyl)-29,44-bis(2-carboxyethyl)-23,26,35,38,41,50,53,56-octamethyl-16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-hexadecaoxo-18,64-dithia-1,6,7,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,67-icosazapentacyclo[65.2.2.22,5.28,11.212,15]heptaheptaconta-2(77),3,5(76),6,8,10,74-heptaen-59-yl]propanoic acid is sourced from PubChem (CID 25170921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).