(4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C65H87N13O18S2 — CID 155537097

About (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155537097) has the molecular formula C65H87N13O18S2 and a molecular weight of 1402.62 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155537097
• Molecular Formula: C65H87N13O18S2
• Molecular Weight: 1402.62 g/mol
• Exact Mass: 1401.57
• IUPAC Name: (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O
• InChI: InChI=1S/C65H87N13O18S2/c1-34(2)53(65(95)96)75-62(92)50-33-98-97-32-48(74-59(89)46(30-52(83)84)72-61(91)49-18-12-26-78(49)64(94)54(35(3)79)76-55(85)41(67)23-24-51(81)82)60(90)70-44(27-36-13-6-5-7-14-36)57(87)71-45(29-38-31-68-42-16-9-8-15-40(38)42)58(88)69-43(17-10-11-25-66)56(86)73-47(63(93)77(50)4)28-37-19-21-39(80)22-20-37/h5-9,13-16,19-22,31,34-35,41,43-50,53-54,68,79-80H,10-12,17-18,23-30,32-33,66-67H2,1-4H3,(H,69,88)(H,70,90)(H,71,87)(H,72,91)(H,73,86)(H,74,89)(H,75,92)(H,76,85)(H,81,82)(H,83,84)(H,95,96)/t35-,41+,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+/m1/s1
• InChIKey: OWSDZRKVENXTPU-JWNUYQQJSA-N
• XLogP: -1.09
• TPSA: 493.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.62
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 155537097) is (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OWSDZRKVENXTPU-JWNUYQQJSA-N. The full InChI is InChI=1S/C65H87N13O18S2/c1-34(2)53(65(95)96)75-62(92)50-33-98-97-32-48(74-59(89)46(30-52(83)84)72-61(91)49-18-12-26-78(49)64(94)54(35(3)79)76-55(85)41(67)23-24-51(81)82)60(90)70-44(27-36-13-6-5-7-14-36)57(87)71-45(29-38-31-68-42-16-9-8-15-40(38)42)58(88)69-43(17-10-11-25-66)56(86)73-47(63(93)77(50)4)28-37-19-21-39(80)22-20-37/h5-9,13-16,19-22,31,34-35,41,43-50,53-54,68,79-80H,10-12,17-18,23-30,32-33,66-67H2,1-4H3,(H,69,88)(H,70,90)(H,71,87)(H,72,91)(H,73,86)(H,74,89)(H,75,92)(H,76,85)(H,81,82)(H,83,84)(H,95,96)/t35-,41+,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+/m1/s1.

What are the key properties of (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1402.62 g/mol, XLogP of -1.09, 27 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155537097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).