benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate

C31H35N5O4 — CID 159529924

IUPACbenzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCc1cccc([C@@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)C2)c1
InChIInChI=1S/C31H35N5O4/c1-20-7-6-10-25(15-20)26-16-27(33-18-26)30(38)35-21(2)29(37)34-17-22-11-13-24(14-12-22)28(32)36-31(39)40-19-23-8-4-3-5-9-23/h3-15,21,26-27,33H,16-19H2,1-2H3,(H,34,37)(H,35,38)(H2,32,36,39)/t21-,26-,27+/m0/s1
InChIKeySKHFZTMXGCUDCM-NJTBCWBZSA-N
MW541.65 g/mol
LogP3.30
Rot. Bonds9

About benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 159529924) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID159529924
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Namebenzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCc1cccc([C@@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)C2)c1
InChIInChI=1S/C31H35N5O4/c1-20-7-6-10-25(15-20)26-16-27(33-18-26)30(38)35-21(2)29(37)34-17-22-11-13-24(14-12-22)28(32)36-31(39)40-19-23-8-4-3-5-9-23/h3-15,21,26-27,33H,16-19H2,1-2H3,(H,34,37)(H,35,38)(H2,32,36,39)/t21-,26-,27+/m0/s1
InChIKeySKHFZTMXGCUDCM-NJTBCWBZSA-N
XLogP3.30
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate (CID 159529924) is benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate is Cc1cccc([C@@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)C2)c1.
What is the InChIKey of benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is SKHFZTMXGCUDCM-NJTBCWBZSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-20-7-6-10-25(15-20)26-16-27(33-18-26)30(38)35-21(2)29(37)34-17-22-11-13-24(14-12-22)28(32)36-31(39)40-19-23-8-4-3-5-9-23/h3-15,21,26-27,33H,16-19H2,1-2H3,(H,34,37)(H,35,38)(H2,32,36,39)/t21-,26-,27+/m0/s1.
What are the key properties of benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 541.65 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 159529924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).