4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid

C29H38N4O4 — CID 69476103

IUPAC4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)NCCCC(=O)O)c3ccccc3)CC2C1
InChIInChI=1S/C29H38N4O4/c1-20-8-6-9-21(2)27(20)28(36)33-18-23-16-32(17-24(23)19-33)15-13-25(22-10-4-3-5-11-22)31-29(37)30-14-7-12-26(34)35/h3-6,8-11,23-25H,7,12-19H2,1-2H3,(H,34,35)(H2,30,31,37)/t23?,24?,25-/m0/s1
InChIKeyBIEMJQCQDCBUMP-STEQJIOHSA-N
MW506.65 g/mol
LogP3.60
Rot. Bonds10

About 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid

4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid (PubChem CID 69476103) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid
PubChem CID69476103
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)NCCCC(=O)O)c3ccccc3)CC2C1
InChIInChI=1S/C29H38N4O4/c1-20-8-6-9-21(2)27(20)28(36)33-18-23-16-32(17-24(23)19-33)15-13-25(22-10-4-3-5-11-22)31-29(37)30-14-7-12-26(34)35/h3-6,8-11,23-25H,7,12-19H2,1-2H3,(H,34,35)(H2,30,31,37)/t23?,24?,25-/m0/s1
InChIKeyBIEMJQCQDCBUMP-STEQJIOHSA-N
XLogP3.60
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid (CID 69476103) is 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid is Cc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)NCCCC(=O)O)c3ccccc3)CC2C1.
What is the InChIKey of 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid?
The InChIKey is BIEMJQCQDCBUMP-STEQJIOHSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-20-8-6-9-21(2)27(20)28(36)33-18-23-16-32(17-24(23)19-33)15-13-25(22-10-4-3-5-11-22)31-29(37)30-14-7-12-26(34)35/h3-6,8-11,23-25H,7,12-19H2,1-2H3,(H,34,35)(H2,30,31,37)/t23?,24?,25-/m0/s1.
What are the key properties of 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid?
4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid has a molecular weight of 506.65 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 69476103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).