(4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid

C74H98N18O20S — CID 155565920

About (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 155565920) has the molecular formula C74H98N18O20S and a molecular weight of 1591.77 g/mol. Its IUPAC name is (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 155565920
• Molecular Formula: C74H98N18O20S
• Molecular Weight: 1591.77 g/mol
• Exact Mass: 1590.69
• IUPAC Name: (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(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)NCC(N)=O
• InChI: InChI=1S/C74H98N18O20S/c1-38(93)62-72(110)87-55(33-45-34-80-48-13-9-8-12-47(45)48)69(107)84-49(20-23-58(76)96)64(102)89-57(37-113-29-26-52(82-40(3)95)66(104)83-50(67(105)91-62)21-24-59(77)97)70(108)85-53(31-41-15-18-46(19-16-41)112-28-27-75)68(106)86-54(32-42-14-17-43-10-6-7-11-44(43)30-42)71(109)92-74(4,5)73(111)90-51(22-25-61(99)100)65(103)88-56(35-79-39(2)94)63(101)81-36-60(78)98/h6-19,30,34,38,49-57,62,80,93H,20-29,31-33,35-37,75H2,1-5H3,(H2,76,96)(H2,77,97)(H2,78,98)(H,79,94)(H,81,101)(H,82,95)(H,83,104)(H,84,107)(H,85,108)(H,86,106)(H,87,110)(H,88,103)(H,89,102)(H,90,111)(H,91,105)(H,92,109)(H,99,100)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,57+,62+/m1/s1
• InChIKey: BENIGKYMHIQOEO-ZJPDLATQSA-N
• XLogP: -4.90
• TPSA: 616.14 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.77
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid (CID 155565920) is (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid is CC(=O)NC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(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)NCC(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is BENIGKYMHIQOEO-ZJPDLATQSA-N. The full InChI is InChI=1S/C74H98N18O20S/c1-38(93)62-72(110)87-55(33-45-34-80-48-13-9-8-12-47(45)48)69(107)84-49(20-23-58(76)96)64(102)89-57(37-113-29-26-52(82-40(3)95)66(104)83-50(67(105)91-62)21-24-59(77)97)70(108)85-53(31-41-15-18-46(19-16-41)112-28-27-75)68(106)86-54(32-42-14-17-43-10-6-7-11-44(43)30-42)71(109)92-74(4,5)73(111)90-51(22-25-61(99)100)65(103)88-56(35-79-39(2)94)63(101)81-36-60(78)98/h6-19,30,34,38,49-57,62,80,93H,20-29,31-33,35-37,75H2,1-5H3,(H2,76,96)(H2,77,97)(H2,78,98)(H,79,94)(H,81,101)(H,82,95)(H,83,104)(H,84,107)(H,85,108)(H,86,106)(H,87,110)(H,88,103)(H,89,102)(H,90,111)(H,91,105)(H,92,109)(H,99,100)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,57+,62+/m1/s1.

What are the key properties of (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1591.77 g/mol, XLogP of -4.90, 35 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-3-acetamido-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155565920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).