(3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide

C28H35N5O4 — CID 142850857

IUPAC(3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCC(C)[C@@H](C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)Nc1ccccc1
InChIInChI=1S/C28H35N5O4/c1-17(2)18(3)24(31-26(35)20-9-7-8-19(14-20)15-29)27(36)32-13-12-22-25(32)23(34)16-33(22)28(37)30-21-10-5-4-6-11-21/h4-11,14,17-18,22,24-25H,12-13,15-16,29H2,1-3H3,(H,30,37)(H,31,35)/t18-,22-,24+,25+/m1/s1
InChIKeyKLHGTMJFLPPBMR-NBTDEQPMSA-N
MW505.62 g/mol
LogP2.62
Rot. Bonds7

About (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide

(3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 142850857) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID142850857
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name(3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCC(C)[C@@H](C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)Nc1ccccc1
InChIInChI=1S/C28H35N5O4/c1-17(2)18(3)24(31-26(35)20-9-7-8-19(14-20)15-29)27(36)32-13-12-22-25(32)23(34)16-33(22)28(37)30-21-10-5-4-6-11-21/h4-11,14,17-18,22,24-25H,12-13,15-16,29H2,1-3H3,(H,30,37)(H,31,35)/t18-,22-,24+,25+/m1/s1
InChIKeyKLHGTMJFLPPBMR-NBTDEQPMSA-N
XLogP2.62
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide
CID 68961166
1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
CID 68890255
1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
CID 68891574
N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
CID 68961547
N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide
CID 68958862
N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
CID 68957931
N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
CID 142850930
N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
CID 68963539
N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide
CID 58640279
4-(dimethylamino)-N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68891293
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 68960161

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide (CID 142850857) is (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide is CC(C)[C@@H](C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)Nc1ccccc1.
What is the InChIKey of (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is KLHGTMJFLPPBMR-NBTDEQPMSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-17(2)18(3)24(31-26(35)20-9-7-8-19(14-20)15-29)27(36)32-13-12-22-25(32)23(34)16-33(22)28(37)30-21-10-5-4-6-11-21/h4-11,14,17-18,22,24-25H,12-13,15-16,29H2,1-3H3,(H,30,37)(H,31,35)/t18-,22-,24+,25+/m1/s1.
What are the key properties of (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?
(3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(2S,3R)-2-[[3-(aminomethyl)benzoyl]amino]-3,4-dimethylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 142850857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).