1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide

C27H35N3O3 — CID 140632385

IUPAC1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
SMILESCC(C)[C@H](N)C(=O)NC1(C(=O)NC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H35N3O3/c1-19(2)24(28)25(32)30-27(16-17-27)26(33)29-23(31)18-22-14-12-21(13-15-22)11-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,12-15,19,24H,6-7,10-11,16-18,28H2,1-2H3,(H,30,32)(H,29,31,33)/t24-/m0/s1
InChIKeyPTNIGUTVOCFBEZ-DEOSSOPVSA-N
MW449.60 g/mol
LogP3.07
Rot. Bonds11

About 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide

1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide (PubChem CID 140632385) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
PubChem CID140632385
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
SMILESCC(C)[C@H](N)C(=O)NC1(C(=O)NC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H35N3O3/c1-19(2)24(28)25(32)30-27(16-17-27)26(33)29-23(31)18-22-14-12-21(13-15-22)11-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,12-15,19,24H,6-7,10-11,16-18,28H2,1-2H3,(H,30,32)(H,29,31,33)/t24-/m0/s1
InChIKeyPTNIGUTVOCFBEZ-DEOSSOPVSA-N
XLogP3.07
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.07
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 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide (CID 140632385) is 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide is CC(C)[C@H](N)C(=O)NC1(C(=O)NC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
The InChIKey is PTNIGUTVOCFBEZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(2)24(28)25(32)30-27(16-17-27)26(33)29-23(31)18-22-14-12-21(13-15-22)11-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,12-15,19,24H,6-7,10-11,16-18,28H2,1-2H3,(H,30,32)(H,29,31,33)/t24-/m0/s1.
What are the key properties of 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140632385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).