(3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid

C50H64I2N12O11S2 — CID 11542727

About (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 11542727) has the molecular formula C50H64I2N12O11S2 and a molecular weight of 1327.08 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 11542727
• Molecular Formula: C50H64I2N12O11S2
• Molecular Weight: 1327.08 g/mol
• Exact Mass: 1326.23
• IUPAC Name: (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(N)c(I)c2)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
• InChI: InChI=1S/C50H64I2N12O11S2/c1-24(2)42-50(75)63-39(48(73)59-35(43(56)68)20-41(66)67)23-77-76-22-38(62-44(69)32(55)17-25-10-12-31(54)29(51)15-25)49(74)60-36(18-26-11-13-40(65)30(52)16-26)46(71)61-37(19-27-21-57-33-8-4-3-7-28(27)33)47(72)58-34(45(70)64-42)9-5-6-14-53/h3-4,7-8,10-13,15-16,21,24,32,34-39,42,57,65H,5-6,9,14,17-20,22-23,53-55H2,1-2H3,(H2,56,68)(H,58,72)(H,59,73)(H,60,74)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,66,67)/t32-,34+,35+,36+,37-,38+,39+,42+/m1/s1
• InChIKey: KCLKKUARHZJXBX-NFPLQQPPSA-N
• XLogP: 0.55
• TPSA: 398.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.08
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid (CID 11542727) is (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(N)c(I)c2)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O.

What is the InChIKey of (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is KCLKKUARHZJXBX-NFPLQQPPSA-N. The full InChI is InChI=1S/C50H64I2N12O11S2/c1-24(2)42-50(75)63-39(48(73)59-35(43(56)68)20-41(66)67)23-77-76-22-38(62-44(69)32(55)17-25-10-12-31(54)29(51)15-25)49(74)60-36(18-26-11-13-40(65)30(52)16-26)46(71)61-37(19-27-21-57-33-8-4-3-7-28(27)33)47(72)58-34(45(70)64-42)9-5-6-14-53/h3-4,7-8,10-13,15-16,21,24,32,34-39,42,57,65H,5-6,9,14,17-20,22-23,53-55H2,1-2H3,(H2,56,68)(H,58,72)(H,59,73)(H,60,74)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,66,67)/t32-,34+,35+,36+,37-,38+,39+,42+/m1/s1.

What are the key properties of (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1327.08 g/mol, XLogP of 0.55, 18 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-(4-amino-3-iodophenyl)propanoyl]amino]-10-(4-aminobutyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11542727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).