(2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide

C39H56N4O3 — CID 52945900

IUPAC(2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide
SMILESCCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(-c2ccccc2)cc1)C(C)C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C39H56N4O3/c1-5-29(4)26-35(38(45)41-25-13-17-30-14-8-6-9-15-30)43-39(46)37(28(2)3)42-27-36(44)34(40)20-12-16-31-21-23-33(24-22-31)32-18-10-7-11-19-32/h6-11,14-15,18-19,21-24,28-29,34-37,42,44H,5,12-13,16-17,20,25-27,40H2,1-4H3,(H,41,45)(H,43,46)/t29?,34-,35-,36+,37-/m0/s1
InChIKeyBTJIOQIVSIPVBA-XIWJLPDVSA-N
MW628.90 g/mol
LogP5.65
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide

(2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide (PubChem CID 52945900) has the molecular formula C39H56N4O3 and a molecular weight of 628.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide
PubChem CID52945900
Molecular FormulaC39H56N4O3
Molecular Weight628.90 g/mol
Exact Mass628.44
IUPAC Name(2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide
SMILESCCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(-c2ccccc2)cc1)C(C)C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C39H56N4O3/c1-5-29(4)26-35(38(45)41-25-13-17-30-14-8-6-9-15-30)43-39(46)37(28(2)3)42-27-36(44)34(40)20-12-16-31-21-23-33(24-22-31)32-18-10-7-11-19-32/h6-11,14-15,18-19,21-24,28-29,34-37,42,44H,5,12-13,16-17,20,25-27,40H2,1-4H3,(H,41,45)(H,43,46)/t29?,34-,35-,36+,37-/m0/s1
InChIKeyBTJIOQIVSIPVBA-XIWJLPDVSA-N
XLogP5.65
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide (CID 52945900) is (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide is CCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(-c2ccccc2)cc1)C(C)C)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide?
The InChIKey is BTJIOQIVSIPVBA-XIWJLPDVSA-N. The full InChI is InChI=1S/C39H56N4O3/c1-5-29(4)26-35(38(45)41-25-13-17-30-14-8-6-9-15-30)43-39(46)37(28(2)3)42-27-36(44)34(40)20-12-16-31-21-23-33(24-22-31)32-18-10-7-11-19-32/h6-11,14-15,18-19,21-24,28-29,34-37,42,44H,5,12-13,16-17,20,25-27,40H2,1-4H3,(H,41,45)(H,43,46)/t29?,34-,35-,36+,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide?
(2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide has a molecular weight of 628.90 g/mol, XLogP of 5.65, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-6-(4-phenylphenyl)hexyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-(3-phenylpropyl)hexanamide is sourced from PubChem (CID 52945900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).