2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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

C74H105N19O18S2 — CID 176734897

About 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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 176734897) has the molecular formula C74H105N19O18S2 and a molecular weight of 1612.90 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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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: 176734897
• Molecular Formula: C74H105N19O18S2
• Molecular Weight: 1612.90 g/mol
• Exact Mass: 1611.73
• IUPAC Name: 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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: CCCC[C@@H]1NC(=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](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCC)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C74H105N19O18S2/c1-11-14-21-48-65(102)89-54(71(108)92-62(40(8)94)72(109)77-13-3)34-112-113-35-55(90-74(111)61(38(6)12-2)82-41(9)95)70(107)91-60(37(4)5)73(110)88-51(27-43-33-93(10)56-23-18-16-20-46(43)56)67(104)84-49(24-25-57(75)96)66(103)87-53(29-59(98)99)69(106)86-50(26-42-30-78-47-22-17-15-19-45(42)47)64(101)79-32-58(97)81-39(7)63(100)85-52(68(105)83-48)28-44-31-76-36-80-44/h15-20,22-23,30-31,33,36-40,48-55,60-62,78,94H,11-14,21,24-29,32,34-35H2,1-10H3,(H2,75,96)(H,76,80)(H,77,109)(H,79,101)(H,81,97)(H,82,95)(H,83,105)(H,84,104)(H,85,100)(H,86,106)(H,87,103)(H,88,110)(H,89,102)(H,90,111)(H,91,107)(H,92,108)(H,98,99)/t38-,39-,40+,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-/m0/s1
• InChIKey: VTVLFGNTSKSHGQ-IQTQDIBTSA-N
• XLogP: -2.07
• TPSA: 557.42 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.90
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', '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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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 176734897) is 2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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 CCCC[C@@H]1NC(=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](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCC)[C@@H](C)O)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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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 VTVLFGNTSKSHGQ-IQTQDIBTSA-N. The full InChI is InChI=1S/C74H105N19O18S2/c1-11-14-21-48-65(102)89-54(71(108)92-62(40(8)94)72(109)77-13-3)34-112-113-35-55(90-74(111)61(38(6)12-2)82-41(9)95)70(107)91-60(37(4)5)73(110)88-51(27-43-33-93(10)56-23-18-16-20-46(43)56)67(104)84-49(24-25-57(75)96)66(103)87-53(29-59(98)99)69(106)86-50(26-42-30-78-47-22-17-15-19-45(42)47)64(101)79-32-58(97)81-39(7)63(100)85-52(68(105)83-48)28-44-31-76-36-80-44/h15-20,22-23,30-31,33,36-40,48-55,60-62,78,94H,11-14,21,24-29,32,34-35H2,1-10H3,(H2,75,96)(H,76,80)(H,77,109)(H,79,101)(H,81,97)(H,82,95)(H,83,105)(H,84,104)(H,85,100)(H,86,106)(H,87,103)(H,88,110)(H,89,102)(H,90,111)(H,91,107)(H,92,108)(H,98,99)/t38-,39-,40+,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-/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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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 1612.90 g/mol, XLogP of -2.07, 25 rotatable bonds, 19 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]-25-(3-amino-3-oxopropyl)-7-butyl-4-[[(2S,3R)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-[(1-methylindol-3-yl)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 176734897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).