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

C77H99N21O19S3 — CID 176634160

About 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (PubChem CID 176634160) has the molecular formula C77H99N21O19S3 and a molecular weight of 1718.97 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• PubChem CID: 176634160
• Molecular Formula: C77H99N21O19S3
• Molecular Weight: 1718.97 g/mol
• Exact Mass: 1717.66
• IUPAC Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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(=O)[C@H](CCSC)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)N[C@H](C)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C77H99N21O19S3/c1-7-36(2)63(97-77(117)64(38(4)99)98-73(113)53(24-42-31-84-49-19-13-10-16-46(42)49)88-66(106)50(20-21-118-6)87-39(5)100)76(116)96-59-34-120-119-33-58(74(114)90-51(67(107)86-37(3)65(80)105)22-40-29-82-47-17-11-8-14-44(40)47)95-72(112)57(28-62(103)104)94-69(109)54(25-43-32-81-35-85-43)91-68(108)52(23-41-30-83-48-18-12-9-15-45(41)48)89-70(110)55(26-60(78)101)92-71(111)56(27-61(79)102)93-75(59)115/h8-19,29-32,35-38,50-59,63-64,82-84,99H,7,20-28,33-34H2,1-6H3,(H2,78,101)(H2,79,102)(H2,80,105)(H,81,85)(H,86,107)(H,87,100)(H,88,106)(H,89,110)(H,90,114)(H,91,108)(H,92,111)(H,93,115)(H,94,109)(H,95,112)(H,96,116)(H,97,117)(H,98,113)(H,103,104)/t36-,37+,38+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: UCTHWLULKPUWKS-GTQYYSPZSA-N
• XLogP: -3.25
• TPSA: 641.15 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.97
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (CID 176634160) is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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(=O)[C@H](CCSC)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)N[C@H](C)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The InChIKey is UCTHWLULKPUWKS-GTQYYSPZSA-N. The full InChI is InChI=1S/C77H99N21O19S3/c1-7-36(2)63(97-77(117)64(38(4)99)98-73(113)53(24-42-31-84-49-19-13-10-16-46(42)49)88-66(106)50(20-21-118-6)87-39(5)100)76(116)96-59-34-120-119-33-58(74(114)90-51(67(107)86-37(3)65(80)105)22-40-29-82-47-17-11-8-14-44(40)47)95-72(112)57(28-62(103)104)94-69(109)54(25-43-32-81-35-85-43)91-68(108)52(23-41-30-83-48-18-12-9-15-45(41)48)89-70(110)55(26-60(78)101)92-71(111)56(27-61(79)102)93-75(59)115/h8-19,29-32,35-38,50-59,63-64,82-84,99H,7,20-28,33-34H2,1-6H3,(H2,78,101)(H2,79,102)(H2,80,105)(H,81,85)(H,86,107)(H,87,100)(H,88,106)(H,89,110)(H,90,114)(H,91,108)(H,92,111)(H,93,115)(H,94,109)(H,95,112)(H,96,116)(H,97,117)(H,98,113)(H,103,104)/t36-,37+,38+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid has a molecular weight of 1718.97 g/mol, XLogP of -3.25, 34 rotatable bonds, 22 hydrogen bond donors, and 22 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-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is sourced from PubChem (CID 176634160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).