(4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C71H90FN17O19S — CID 155554833

About (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155554833) has the molecular formula C71H90FN17O19S and a molecular weight of 1536.67 g/mol. Its IUPAC name is (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155554833
• Molecular Formula: C71H90FN17O19S
• Molecular Weight: 1536.67 g/mol
• Exact Mass: 1535.63
• IUPAC Name: (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)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/C71H90FN17O19S/c1-35(90)59-69(107)85-51(30-41-32-77-44-12-8-7-11-43(41)44)66(104)81-45(19-22-54(73)92)61(99)86-53(34-109-26-25-48(79-36(2)91)63(101)80-46(64(102)88-59)20-23-55(74)93)67(105)82-49(28-37-14-17-42(72)18-15-37)65(103)83-50(29-38-13-16-39-9-5-6-10-40(39)27-38)68(106)89-71(3,4)70(108)87-47(21-24-58(96)97)62(100)84-52(31-56(75)94)60(98)78-33-57(76)95/h5-18,27,32,35,45-53,59,77,90H,19-26,28-31,33-34H2,1-4H3,(H2,73,92)(H2,74,93)(H2,75,94)(H2,76,95)(H,78,98)(H,79,91)(H,80,101)(H,81,104)(H,82,105)(H,83,103)(H,84,100)(H,85,107)(H,86,99)(H,87,108)(H,88,102)(H,89,106)(H,96,97)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
• InChIKey: HKKAVRKWAPSUIL-RPKABKIDSA-N
• XLogP: -4.36
• TPSA: 594.88 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.67
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 155554833) is (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)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 (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HKKAVRKWAPSUIL-RPKABKIDSA-N. The full InChI is InChI=1S/C71H90FN17O19S/c1-35(90)59-69(107)85-51(30-41-32-77-44-12-8-7-11-43(41)44)66(104)81-45(19-22-54(73)92)61(99)86-53(34-109-26-25-48(79-36(2)91)63(101)80-46(64(102)88-59)20-23-55(74)93)67(105)82-49(28-37-14-17-42(72)18-15-37)65(103)83-50(29-38-13-16-39-9-5-6-10-40(39)27-38)68(106)89-71(3,4)70(108)87-47(21-24-58(96)97)62(100)84-52(31-56(75)94)60(98)78-33-57(76)95/h5-18,27,32,35,45-53,59,77,90H,19-26,28-31,33-34H2,1-4H3,(H2,73,92)(H2,74,93)(H2,75,94)(H2,76,95)(H,78,98)(H,79,91)(H,80,101)(H,81,104)(H,82,105)(H,83,103)(H,84,100)(H,85,107)(H,86,99)(H,87,108)(H,88,102)(H,89,106)(H,96,97)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1.

What are the key properties of (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1536.67 g/mol, XLogP of -4.36, 32 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[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-fluorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155554833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).