N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

C35H38Cl2N6O3S — CID 59249692

IUPACN-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCN)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H38Cl2N6O3S/c1-23-3-10-27(11-4-23)47-35(33(45)41-15-17-42(18-16-41)34(46)39-14-2-13-38)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30/h3-12,19,21,32,40H,2,13-18,20,22,38H2,1H3,(H,39,46)/t32-,35-/m0/s1
InChIKeyRVFNRXCMGGJLRU-SHUZPENHSA-N
MW693.70 g/mol
LogP5.99
Rot. Bonds9

About N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (PubChem CID 59249692) has the molecular formula C35H38Cl2N6O3S and a molecular weight of 693.70 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
PubChem CID59249692
Molecular FormulaC35H38Cl2N6O3S
Molecular Weight693.70 g/mol
Exact Mass692.21
IUPAC NameN-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCN)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H38Cl2N6O3S/c1-23-3-10-27(11-4-23)47-35(33(45)41-15-17-42(18-16-41)34(46)39-14-2-13-38)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30/h3-12,19,21,32,40H,2,13-18,20,22,38H2,1H3,(H,39,46)/t32-,35-/m0/s1
InChIKeyRVFNRXCMGGJLRU-SHUZPENHSA-N
XLogP5.99
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (CID 59249692) is N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCN)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is RVFNRXCMGGJLRU-SHUZPENHSA-N. The full InChI is InChI=1S/C35H38Cl2N6O3S/c1-23-3-10-27(11-4-23)47-35(33(45)41-15-17-42(18-16-41)34(46)39-14-2-13-38)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30/h3-12,19,21,32,40H,2,13-18,20,22,38H2,1H3,(H,39,46)/t32-,35-/m0/s1.
What are the key properties of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 693.70 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 59249692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).