(2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide

C81H112N20O20S — CID 155529362

About (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide

(2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide (PubChem CID 155529362) has the molecular formula C81H112N20O20S and a molecular weight of 1717.97 g/mol. Its IUPAC name is (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide
• PubChem CID: 155529362
• Molecular Formula: C81H112N20O20S
• Molecular Weight: 1717.97 g/mol
• Exact Mass: 1716.81
• IUPAC Name: (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@](C)(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](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C81H112N20O20S/c1-42(2)39-81(6,80(120)99-54(17-11-12-30-88-44(4)103)70(110)96-62(38-67(86)108)76(116)93-58(69(87)109)37-66(85)107)101-78(118)60(35-47-18-21-48-13-7-8-14-49(48)33-47)95-74(114)59(34-46-19-22-51(23-20-46)121-31-29-82)94-77(117)63-41-122-32-28-57(90-45(5)104)72(112)91-56(25-27-65(84)106)73(113)100-68(43(3)102)79(119)97-61(36-50-40-89-53-16-10-9-15-52(50)53)75(115)92-55(71(111)98-63)24-26-64(83)105/h7-10,13-16,18-23,33,40,42-43,54-63,68,89,102H,11-12,17,24-32,34-39,41,82H2,1-6H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,88,103)(H,90,104)(H,91,112)(H,92,115)(H,93,116)(H,94,117)(H,95,114)(H,96,110)(H,97,119)(H,98,111)(H,99,120)(H,100,113)(H,101,118)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+,81+/m1/s1
• InChIKey: RUYYRDXOCHFGNX-LXLUIRDXSA-N
• XLogP: -4.45
• TPSA: 665.02 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.97
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

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)-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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide (CID 155529362) is (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide is CC(=O)NCCCC[C@H](NC(=O)[C@](C)(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](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide?

The InChIKey is RUYYRDXOCHFGNX-LXLUIRDXSA-N. The full InChI is InChI=1S/C81H112N20O20S/c1-42(2)39-81(6,80(120)99-54(17-11-12-30-88-44(4)103)70(110)96-62(38-67(86)108)76(116)93-58(69(87)109)37-66(85)107)101-78(118)60(35-47-18-21-48-13-7-8-14-49(48)33-47)95-74(114)59(34-46-19-22-51(23-20-46)121-31-29-82)94-77(117)63-41-122-32-28-57(90-45(5)104)72(112)91-56(25-27-65(84)106)73(113)100-68(43(3)102)79(119)97-61(36-50-40-89-53-16-10-9-15-52(50)53)75(115)92-55(71(111)98-63)24-26-64(83)105/h7-10,13-16,18-23,33,40,42-43,54-63,68,89,102H,11-12,17,24-32,34-39,41,82H2,1-6H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,88,103)(H,90,104)(H,91,112)(H,92,115)(H,93,116)(H,94,117)(H,95,114)(H,96,110)(H,97,119)(H,98,111)(H,99,120)(H,100,113)(H,101,118)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+,81+/m1/s1.

What are the key properties of (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide?

(2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide has a molecular weight of 1717.97 g/mol, XLogP of -4.45, 41 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(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]-2,4-dimethylpentanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]butanediamide is sourced from PubChem (CID 155529362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).