(2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C35H46N8O5 — CID 44603851

IUPAC(2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(N=C(N)N)cc2)C(N)=O)cc1
InChIInChI=1S/C35H46N8O5/c1-20-9-11-22(12-10-20)18-26(30(36)44)41-31(45)21(2)39-32(46)28-8-5-17-42(28)34(48)29-19-24-6-3-4-7-27(24)43(29)33(47)23-13-15-25(16-14-23)40-35(37)38/h9-16,21,24,26-29H,3-8,17-19H2,1-2H3,(H2,36,44)(H,39,46)(H,41,45)(H4,37,38,40)/t21-,24+,26+,27+,28+,29+/m1/s1
InChIKeyKFGJOHPBPOWPIK-WOUHZNLUSA-N
MW658.80 g/mol
LogP1.38
Rot. Bonds10

About (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 44603851) has the molecular formula C35H46N8O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID44603851
Molecular FormulaC35H46N8O5
Molecular Weight658.80 g/mol
Exact Mass658.36
IUPAC Name(2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(N=C(N)N)cc2)C(N)=O)cc1
InChIInChI=1S/C35H46N8O5/c1-20-9-11-22(12-10-20)18-26(30(36)44)41-31(45)21(2)39-32(46)28-8-5-17-42(28)34(48)29-19-24-6-3-4-7-27(24)43(29)33(47)23-13-15-25(16-14-23)40-35(37)38/h9-16,21,24,26-29H,3-8,17-19H2,1-2H3,(H2,36,44)(H,39,46)(H,41,45)(H4,37,38,40)/t21-,24+,26+,27+,28+,29+/m1/s1
InChIKeyKFGJOHPBPOWPIK-WOUHZNLUSA-N
XLogP1.38
TPSA206.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 44603851) is (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(N=C(N)N)cc2)C(N)=O)cc1.
What is the InChIKey of (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KFGJOHPBPOWPIK-WOUHZNLUSA-N. The full InChI is InChI=1S/C35H46N8O5/c1-20-9-11-22(12-10-20)18-26(30(36)44)41-31(45)21(2)39-32(46)28-8-5-17-42(28)34(48)29-19-24-6-3-4-7-27(24)43(29)33(47)23-13-15-25(16-14-23)40-35(37)38/h9-16,21,24,26-29H,3-8,17-19H2,1-2H3,(H2,36,44)(H,39,46)(H,41,45)(H4,37,38,40)/t21-,24+,26+,27+,28+,29+/m1/s1.
What are the key properties of (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 658.80 g/mol, XLogP of 1.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3aS,7aS)-1-[4-(diaminomethylideneamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44603851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).