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

C59H71ClN12O9S2 — CID 73351516

About (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 73351516) has the molecular formula C59H71ClN12O9S2 and a molecular weight of 1191.88 g/mol. Its IUPAC name is (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 73351516
• Molecular Formula: C59H71ClN12O9S2
• Molecular Weight: 1191.88 g/mol
• Exact Mass: 1190.46
• IUPAC Name: (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
• InChI: InChI=1S/C59H71ClN12O9S2/c1-34(73)51-57(79)69-48(54(76)66-45(52(63)74)27-36-17-20-38-12-4-5-13-39(38)25-36)33-83-82-32-47(68-53(75)43(62)26-35-18-21-41(60)22-19-35)55(77)67-46(28-37-11-10-24-64-30-37)58(80)72(3)50(29-40-31-65-44-15-7-6-14-42(40)44)59(81)71(2)49(56(78)70-51)16-8-9-23-61/h4-7,10-15,17-22,24-25,30-31,34,43,45-51,65,73H,8-9,16,23,26-29,32-33,61-62H2,1-3H3,(H2,63,74)(H,66,76)(H,67,77)(H,68,75)(H,69,79)(H,70,78)/t34-,43-,45-,46-,47-,48+,49-,50+,51+/m0/s1
• InChIKey: YJWANTNZRKLFSZ-SCMDRVECSA-N
• XLogP: 2.44
• TPSA: 330.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.88
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	10
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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 73351516) is (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O.

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

The InChIKey is YJWANTNZRKLFSZ-SCMDRVECSA-N. The full InChI is InChI=1S/C59H71ClN12O9S2/c1-34(73)51-57(79)69-48(54(76)66-45(52(63)74)27-36-17-20-38-12-4-5-13-39(38)25-36)33-83-82-32-47(68-53(75)43(62)26-35-18-21-41(60)22-19-35)55(77)67-46(28-37-11-10-24-64-30-37)58(80)72(3)50(29-40-31-65-44-15-7-6-14-42(40)44)59(81)71(2)49(56(78)70-51)16-8-9-23-61/h4-7,10-15,17-22,24-25,30-31,34,43,45-51,65,73H,8-9,16,23,26-29,32-33,61-62H2,1-3H3,(H2,63,74)(H,66,76)(H,67,77)(H,68,75)(H,69,79)(H,70,78)/t34-,43-,45-,46-,47-,48+,49-,50+,51+/m0/s1.

What are the key properties of (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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 1191.88 g/mol, XLogP of 2.44, 18 rotatable bonds, 10 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)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11,14-dimethyl-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 73351516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).