2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid

C73H90F3N19O18S2 — CID 176634200

About 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid

2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (PubChem CID 176634200) has the molecular formula C73H90F3N19O18S2 and a molecular weight of 1642.77 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• PubChem CID: 176634200
• Molecular Formula: C73H90F3N19O18S2
• Molecular Weight: 1642.77 g/mol
• Exact Mass: 1641.61
• IUPAC Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C73H90F3N19O18S2/c1-5-34(2)59(93-71(112)60(35(3)96)94-67(108)47(84-36(4)97)22-38-28-81-44-13-8-6-11-42(38)44)70(111)92-54-32-115-114-31-53(69(110)90-52(72(113)95-20-10-15-55(95)61(79)102)23-39-29-82-45-14-9-7-12-43(39)45)91-66(107)51(27-58(100)101)89-63(104)48(24-41-30-80-33-83-41)86-62(103)46(21-37-16-18-40(19-17-37)73(74,75)76)85-64(105)49(25-56(77)98)87-65(106)50(26-57(78)99)88-68(54)109/h6-9,11-14,16-19,28-30,33-35,46-55,59-60,81-82,96H,5,10,15,20-27,31-32H2,1-4H3,(H2,77,98)(H2,78,99)(H2,79,102)(H,80,83)(H,84,97)(H,85,105)(H,86,103)(H,87,106)(H,88,109)(H,89,104)(H,90,110)(H,91,107)(H,92,111)(H,93,112)(H,94,108)(H,100,101)/t34-,35+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
• InChIKey: NMTNHTVTYBBEFL-KDXUMGEPSA-N
• XLogP: -2.46
• TPSA: 587.47 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.77
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (CID 176634200) is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The InChIKey is NMTNHTVTYBBEFL-KDXUMGEPSA-N. The full InChI is InChI=1S/C73H90F3N19O18S2/c1-5-34(2)59(93-71(112)60(35(3)96)94-67(108)47(84-36(4)97)22-38-28-81-44-13-8-6-11-42(38)44)70(111)92-54-32-115-114-31-53(69(110)90-52(72(113)95-20-10-15-55(95)61(79)102)23-39-29-82-45-14-9-7-12-43(39)45)91-66(107)51(27-58(100)101)89-63(104)48(24-41-30-80-33-83-41)86-62(103)46(21-37-16-18-40(19-17-37)73(74,75)76)85-64(105)49(25-56(77)98)87-65(106)50(26-57(78)99)88-68(54)109/h6-9,11-14,16-19,28-30,33-35,46-55,59-60,81-82,96H,5,10,15,20-27,31-32H2,1-4H3,(H2,77,98)(H2,78,99)(H2,79,102)(H,80,83)(H,84,97)(H,85,105)(H,86,103)(H,87,106)(H,88,109)(H,89,104)(H,90,110)(H,91,107)(H,92,111)(H,93,112)(H,94,108)(H,100,101)/t34-,35+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1.

What are the key properties of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid has a molecular weight of 1642.77 g/mol, XLogP of -2.46, 28 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is sourced from PubChem (CID 176634200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).