2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid

C69H105N21O18S2 — CID 73350241

About 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid

2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid (PubChem CID 73350241) has the molecular formula C69H105N21O18S2 and a molecular weight of 1580.86 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
• PubChem CID: 73350241
• Molecular Formula: C69H105N21O18S2
• Molecular Weight: 1580.86 g/mol
• Exact Mass: 1579.74
• IUPAC Name: 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C69H105N21O18S2/c1-8-34(4)55(80-37(7)92)68(108)88-50-31-110-109-30-49(66(106)90-56(36(6)91)57(71)97)87-60(100)43(19-14-22-75-69(72)73)81-63(103)47(25-40-28-74-32-78-40)83-58(98)35(5)79-52(94)29-77-59(99)46(24-39-27-76-42-18-13-12-17-41(39)42)84-64(104)48(26-53(95)96)85-61(101)44(20-21-51(70)93)82-62(102)45(23-38-15-10-9-11-16-38)86-67(107)54(33(2)3)89-65(50)105/h12-13,17-18,27-28,32-36,38,43-50,54-56,76,91H,8-11,14-16,19-26,29-31H2,1-7H3,(H2,70,93)(H2,71,97)(H,74,78)(H,77,99)(H,79,94)(H,80,92)(H,81,103)(H,82,102)(H,83,98)(H,84,104)(H,85,101)(H,86,107)(H,87,100)(H,88,108)(H,89,105)(H,90,106)(H,95,96)(H4,72,73,75)/t34-,35-,36+,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-,56-/m0/s1
• InChIKey: IRUOWXOBMWAISX-YPINJVCNSA-N
• XLogP: -4.62
• TPSA: 630.88 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.86
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid (CID 73350241) is 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid?

The InChIKey is IRUOWXOBMWAISX-YPINJVCNSA-N. The full InChI is InChI=1S/C69H105N21O18S2/c1-8-34(4)55(80-37(7)92)68(108)88-50-31-110-109-30-49(66(106)90-56(36(6)91)57(71)97)87-60(100)43(19-14-22-75-69(72)73)81-63(103)47(25-40-28-74-32-78-40)83-58(98)35(5)79-52(94)29-77-59(99)46(24-39-27-76-42-18-13-12-17-41(39)42)84-64(104)48(26-53(95)96)85-61(101)44(20-21-51(70)93)82-62(102)45(23-38-15-10-9-11-16-38)86-67(107)54(33(2)3)89-65(50)105/h12-13,17-18,27-28,32-36,38,43-50,54-56,76,91H,8-11,14-16,19-26,29-31H2,1-7H3,(H2,70,93)(H2,71,97)(H,74,78)(H,77,99)(H,79,94)(H,80,92)(H,81,103)(H,82,102)(H,83,98)(H,84,104)(H,85,101)(H,86,107)(H,87,100)(H,88,108)(H,89,105)(H,90,106)(H,95,96)(H4,72,73,75)/t34-,35-,36+,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-,56-/m0/s1.

What are the key properties of 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid?

2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid has a molecular weight of 1580.86 g/mol, XLogP of -4.62, 25 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid is sourced from PubChem (CID 73350241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).