(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide

C77H105N19O19S — CID 155555448

About (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide

(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide (PubChem CID 155555448) has the molecular formula C77H105N19O19S and a molecular weight of 1632.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
• PubChem CID: 155555448
• Molecular Formula: C77H105N19O19S
• Molecular Weight: 1632.87 g/mol
• Exact Mass: 1631.76
• IUPAC Name: (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
• SMILES: CC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
• InChI: InChI=1S/C77H105N19O19S/c1-6-77(5,76(114)94-52(17-11-12-30-83-42(3)98)67(105)91-59(37-63(81)102)66(104)85-39-64(82)103)96-74(112)57(35-45-18-21-46-13-7-8-14-47(46)33-45)90-71(109)56(34-44-19-22-49(23-20-44)115-31-29-78)89-73(111)60-40-116-32-28-55(86-43(4)99)69(107)87-54(25-27-62(80)101)70(108)95-65(41(2)97)75(113)92-58(36-48-38-84-51-16-10-9-15-50(48)51)72(110)88-53(68(106)93-60)24-26-61(79)100/h7-10,13-16,18-23,33,38,41,52-60,65,84,97H,6,11-12,17,24-32,34-37,39-40,78H2,1-5H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,103)(H,83,98)(H,85,104)(H,86,99)(H,87,107)(H,88,110)(H,89,111)(H,90,109)(H,91,105)(H,92,113)(H,93,106)(H,94,114)(H,95,108)(H,96,112)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,77+/m1/s1
• InChIKey: LWTZLLMIFCKACD-SWQYRIONSA-N
• XLogP: -4.33
• TPSA: 621.93 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.87
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The IUPAC name of (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide (CID 155555448) is (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide is CC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The InChIKey is LWTZLLMIFCKACD-SWQYRIONSA-N. The full InChI is InChI=1S/C77H105N19O19S/c1-6-77(5,76(114)94-52(17-11-12-30-83-42(3)98)67(105)91-59(37-63(81)102)66(104)85-39-64(82)103)96-74(112)57(35-45-18-21-46-13-7-8-14-47(46)33-45)90-71(109)56(34-44-19-22-49(23-20-44)115-31-29-78)89-73(111)60-40-116-32-28-55(86-43(4)99)69(107)87-54(25-27-62(80)101)70(108)95-65(41(2)97)75(113)92-58(36-48-38-84-51-16-10-9-15-50(48)51)72(110)88-53(68(106)93-60)24-26-61(79)100/h7-10,13-16,18-23,33,38,41,52-60,65,84,97H,6,11-12,17,24-32,34-37,39-40,78H2,1-5H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,103)(H,83,98)(H,85,104)(H,86,99)(H,87,107)(H,88,110)(H,89,111)(H,90,109)(H,91,105)(H,92,113)(H,93,106)(H,94,114)(H,95,108)(H,96,112)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,77+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide has a molecular weight of 1632.87 g/mol, XLogP of -4.33, 38 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylbutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide is sourced from PubChem (CID 155555448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).