(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide

C32H40N6O5 — CID 66553879

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide
SMILESC#CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C32H40N6O5/c1-3-13-25(30(41)36-24(29(34)40)18-11-12-19-33)37-32(43)27(21-23-16-9-6-10-17-23)38-31(42)26(35-28(39)4-2)20-22-14-7-5-8-15-22/h1,4-10,14-17,24-27H,2,11-13,18-21,33H2,(H2,34,40)(H,35,39)(H,36,41)(H,37,43)(H,38,42)/t24-,25-,26-,27-/m0/s1
InChIKeyBZPQKTWXTNEPLZ-FWEHEUNISA-N
MW588.71 g/mol
LogP0.23
Rot. Bonds18

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide (PubChem CID 66553879) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide
PubChem CID66553879
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide
SMILESC#CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C32H40N6O5/c1-3-13-25(30(41)36-24(29(34)40)18-11-12-19-33)37-32(43)27(21-23-16-9-6-10-17-23)38-31(42)26(35-28(39)4-2)20-22-14-7-5-8-15-22/h1,4-10,14-17,24-27H,2,11-13,18-21,33H2,(H2,34,40)(H,35,39)(H,36,41)(H,37,43)(H,38,42)/t24-,25-,26-,27-/m0/s1
InChIKeyBZPQKTWXTNEPLZ-FWEHEUNISA-N
XLogP0.23
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide with MolForge

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Related Compounds

2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,3,4,5,6-pentafluorobenzamide
CID 71613099
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 73350441
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
CID 146283387
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide
CID 138602979
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18222556
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide (CID 66553879) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide is C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=C)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide?
The InChIKey is BZPQKTWXTNEPLZ-FWEHEUNISA-N. The full InChI is InChI=1S/C32H40N6O5/c1-3-13-25(30(41)36-24(29(34)40)18-11-12-19-33)37-32(43)27(21-23-16-9-6-10-17-23)38-31(42)26(35-28(39)4-2)20-22-14-7-5-8-15-22/h1,4-10,14-17,24-27H,2,11-13,18-21,33H2,(H2,34,40)(H,35,39)(H,36,41)(H,37,43)(H,38,42)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide has a molecular weight of 588.71 g/mol, XLogP of 0.23, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide is sourced from PubChem (CID 66553879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).