(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C58H69ClN12O9S2 — CID 56678420

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

(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 56678420) has the molecular formula C58H69ClN12O9S2 and a molecular weight of 1177.85 g/mol. Its IUPAC name is (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 56678420
• Molecular Formula: C58H69ClN12O9S2
• Molecular Weight: 1177.85 g/mol
• Exact Mass: 1176.44
• IUPAC Name: (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CNC(Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@H](C(=O)NC(Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC1=O
• InChI: InChI=1S/C58H69ClN12O9S2/c1-33(72)50-58(80)70-49(56(78)66-44(51(61)73)26-35-16-19-37-11-3-4-12-38(37)24-35)32-82-81-31-48(69-53(75)45(62-2)25-34-17-20-40(59)21-18-34)57(79)67-46(27-36-10-9-23-63-29-36)54(76)68-47(28-39-30-64-42-14-6-5-13-41(39)42)55(77)65-43(52(74)71-50)15-7-8-22-60/h3-6,9-14,16-21,23-24,29-30,33,43-50,62,64,72H,7-8,15,22,25-28,31-32,60H2,1-2H3,(H2,61,73)(H,65,77)(H,66,78)(H,67,79)(H,68,76)(H,69,75)(H,70,80)(H,71,74)/t33-,43-,44?,45?,46-,47+,48-,49+,50+/m0/s1
• InChIKey: RBIZCBUWXBSJIE-ACQHQQTLSA-N
• XLogP: 2.01
• TPSA: 333.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.85
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 56678420) is (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

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

The canonical SMILES for (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CNC(Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@H](C(=O)NC(Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC1=O.

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

The InChIKey is RBIZCBUWXBSJIE-ACQHQQTLSA-N. The full InChI is InChI=1S/C58H69ClN12O9S2/c1-33(72)50-58(80)70-49(56(78)66-44(51(61)73)26-35-16-19-37-11-3-4-12-38(37)24-35)32-82-81-31-48(69-53(75)45(62-2)25-34-17-20-40(59)21-18-34)57(79)67-46(27-36-10-9-23-63-29-36)54(76)68-47(28-39-30-64-42-14-6-5-13-41(39)42)55(77)65-43(52(74)71-50)15-7-8-22-60/h3-6,9-14,16-21,23-24,29-30,33,43-50,62,64,72H,7-8,15,22,25-28,31-32,60H2,1-2H3,(H2,61,73)(H,65,77)(H,66,78)(H,67,79)(H,68,76)(H,69,75)(H,70,80)(H,71,74)/t33-,43-,44?,45?,46-,47+,48-,49+,50+/m0/s1.

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

(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1177.85 g/mol, XLogP of 2.01, 19 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-19-[[3-(4-chlorophenyl)-2-(methylamino)propanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 56678420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).