(2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

C27H37N3O3 — CID 10321585

IUPAC(2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H37N3O3/c1-18-14-23(31)15-19(2)24(18)16-25(28)27(33)30(17-22-11-12-22)20(3)26(32)29-13-7-10-21-8-5-4-6-9-21/h4-6,8-9,14-15,20,22,25,31H,7,10-13,16-17,28H2,1-3H3,(H,29,32)/t20-,25+/m1/s1
InChIKeyFSTJDHFKDBURPU-NLFFAJNJSA-N
MW451.61 g/mol
LogP3.25
Rot. Bonds11

About (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

(2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (PubChem CID 10321585) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
PubChem CID10321585
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H37N3O3/c1-18-14-23(31)15-19(2)24(18)16-25(28)27(33)30(17-22-11-12-22)20(3)26(32)29-13-7-10-21-8-5-4-6-9-21/h4-6,8-9,14-15,20,22,25,31H,7,10-13,16-17,28H2,1-3H3,(H,29,32)/t20-,25+/m1/s1
InChIKeyFSTJDHFKDBURPU-NLFFAJNJSA-N
XLogP3.25
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.25
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 (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (CID 10321585) is (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The InChIKey is FSTJDHFKDBURPU-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-18-14-23(31)15-19(2)24(18)16-25(28)27(33)30(17-22-11-12-22)20(3)26(32)29-13-7-10-21-8-5-4-6-9-21/h4-6,8-9,14-15,20,22,25,31H,7,10-13,16-17,28H2,1-3H3,(H,29,32)/t20-,25+/m1/s1.
What are the key properties of (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
(2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide has a molecular weight of 451.61 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyclopropylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is sourced from PubChem (CID 10321585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).