(2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide

C76H106N20O18S — CID 155543216

About (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide

(2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide (PubChem CID 155543216) has the molecular formula C76H106N20O18S and a molecular weight of 1619.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
• PubChem CID: 155543216
• Molecular Formula: C76H106N20O18S
• Molecular Weight: 1619.87 g/mol
• Exact Mass: 1618.77
• IUPAC Name: (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
• SMILES: CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C76H106N20O18S/c1-41(97)64-74(112)92-57(36-47-38-84-50-14-7-6-13-49(47)50)71(109)88-52(22-24-60(80)99)67(105)93-59(40-115-32-26-54(86-42(2)98)68(106)87-53(69(107)95-64)23-25-61(81)100)72(110)89-55(34-43-17-20-48(21-18-43)114-31-30-79)70(108)90-56(35-44-16-19-45-11-4-5-12-46(45)33-44)73(111)96-76(3,27-8-9-28-77)75(113)94-51(15-10-29-78)66(104)91-58(37-62(82)101)65(103)85-39-63(83)102/h4-7,11-14,16-21,33,38,41,51-59,64,84,97H,8-10,15,22-32,34-37,39-40,77-79H2,1-3H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,85,103)(H,86,98)(H,87,106)(H,88,109)(H,89,110)(H,90,108)(H,91,104)(H,92,112)(H,93,105)(H,94,113)(H,95,107)(H,96,111)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,64+,76+/m1/s1
• InChIKey: BTUPGPBKRGHGNT-PRZLMCICSA-N
• XLogP: -5.18
• TPSA: 644.87 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.87
LogP ≤ 5	-5.18
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)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The IUPAC name of (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide (CID 155543216) is (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide is CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The InChIKey is BTUPGPBKRGHGNT-PRZLMCICSA-N. The full InChI is InChI=1S/C76H106N20O18S/c1-41(97)64-74(112)92-57(36-47-38-84-50-14-7-6-13-49(47)50)71(109)88-52(22-24-60(80)99)67(105)93-59(40-115-32-26-54(86-42(2)98)68(106)87-53(69(107)95-64)23-25-61(81)100)72(110)89-55(34-43-17-20-48(21-18-43)114-31-30-79)70(108)90-56(35-44-16-19-45-11-4-5-12-46(45)33-44)73(111)96-76(3,27-8-9-28-77)75(113)94-51(15-10-29-78)66(104)91-58(37-62(82)101)65(103)85-39-63(83)102/h4-7,11-14,16-21,33,38,41,51-59,64,84,97H,8-10,15,22-32,34-37,39-40,77-79H2,1-3H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,85,103)(H,86,98)(H,87,106)(H,88,109)(H,89,110)(H,90,108)(H,91,104)(H,92,112)(H,93,105)(H,94,113)(H,95,107)(H,96,111)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,64+,76+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

(2S)-2-[[(2S)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide has a molecular weight of 1619.87 g/mol, XLogP of -5.18, 39 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)-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]-6-amino-2-methylhexanoyl]amino]-5-aminopentanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide is sourced from PubChem (CID 155543216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).