(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C50H65I2N11O11S2 — CID 166866926

About (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 166866926) has the molecular formula C50H65I2N11O11S2 and a molecular weight of 1314.08 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 166866926
• Molecular Formula: C50H65I2N11O11S2
• Molecular Weight: 1314.08 g/mol
• Exact Mass: 1313.24
• IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)N(I)I)CSSC[C@@H](C(=O)N[C@H](CO)C(C)O)NC1=O
• InChI: InChI=1S/C50H65I2N11O11S2/c1-28(65)39(25-64)58-48(72)41-27-76-75-26-40(59-45(69)37(61-50(74)63(51)52)22-31-15-7-4-8-16-31)47(71)56-36(21-30-13-5-3-6-14-30)44(68)57-38(23-32-24-54-34-18-10-9-17-33(32)34)46(70)55-35(19-11-12-20-53)43(67)62-42(29(2)66)49(73)60-41/h3-10,13-18,24,28-29,35-42,54,64-66H,11-12,19-23,25-27,53H2,1-2H3,(H,55,70)(H,56,71)(H,57,68)(H,58,72)(H,59,69)(H,60,73)(H,61,74)(H,62,67)/t28?,29?,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1
• InChIKey: PGCFXEXSVJJMDW-RQICIACLSA-N
• XLogP: 0.95
• TPSA: 338.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.08
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 166866926) is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)N(I)I)CSSC[C@@H](C(=O)N[C@H](CO)C(C)O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is PGCFXEXSVJJMDW-RQICIACLSA-N. The full InChI is InChI=1S/C50H65I2N11O11S2/c1-28(65)39(25-64)58-48(72)41-27-76-75-26-40(59-45(69)37(61-50(74)63(51)52)22-31-15-7-4-8-16-31)47(71)56-36(21-30-13-5-3-6-14-30)44(68)57-38(23-32-24-54-34-18-10-9-17-33(32)34)46(70)55-35(19-11-12-20-53)43(67)62-42(29(2)66)49(73)60-41/h3-10,13-18,24,28-29,35-42,54,64-66H,11-12,19-23,25-27,53H2,1-2H3,(H,55,70)(H,56,71)(H,57,68)(H,58,72)(H,59,69)(H,60,73)(H,61,74)(H,62,67)/t28?,29?,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1314.08 g/mol, XLogP of 0.95, 18 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-19-[[(2R)-2-(diiodocarbamoylamino)-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 166866926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).