N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide

C25H35N3O3 — CID 102178838

IUPACN-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
SMILESC#CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC=C
InChIInChI=1S/C25H35N3O3/c1-5-7-8-12-15-23(29)27-22(18-20-13-10-9-11-14-20)25(31)28-21(17-19(3)4)24(30)26-16-6-2/h1,6,9-11,13-14,19,21-22H,2,7-8,12,15-18H2,3-4H3,(H,26,30)(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyFATYUSFLCYFAMS-VXKWHMMOSA-N
MW425.57 g/mol
LogP2.74
Rot. Bonds14

About N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide

N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide (PubChem CID 102178838) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
PubChem CID102178838
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
SMILESC#CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC=C
InChIInChI=1S/C25H35N3O3/c1-5-7-8-12-15-23(29)27-22(18-20-13-10-9-11-14-20)25(31)28-21(17-19(3)4)24(30)26-16-6-2/h1,6,9-11,13-14,19,21-22H,2,7-8,12,15-18H2,3-4H3,(H,26,30)(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyFATYUSFLCYFAMS-VXKWHMMOSA-N
XLogP2.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide
CID 102178832
N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
CID 101380321
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
CID 139251442
ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
CID 146283387
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67478486

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
The IUPAC name of N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide (CID 102178838) is N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide is C#CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC=C.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
The InChIKey is FATYUSFLCYFAMS-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-7-8-12-15-23(29)27-22(18-20-13-10-9-11-14-20)25(31)28-21(17-19(3)4)24(30)26-16-6-2/h1,6,9-11,13-14,19,21-22H,2,7-8,12,15-18H2,3-4H3,(H,26,30)(H,27,29)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide has a molecular weight of 425.57 g/mol, XLogP of 2.74, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide is sourced from PubChem (CID 102178838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).