2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate

C20H29N3O4 — CID 168936328

IUPAC2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC=C(C)COC(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC=O
InChIInChI=1S/C20H29N3O4/c1-16(2)14-27-20(26)23-18(13-17-9-5-3-6-10-17)19(25)22-12-8-4-7-11-21-15-24/h3,5-6,9-10,15,18H,1,4,7-8,11-14H2,2H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyRTBQNIXVKKJOBM-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.93
Rot. Bonds13

About 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate

2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 168936328) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID168936328
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC=C(C)COC(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC=O
InChIInChI=1S/C20H29N3O4/c1-16(2)14-27-20(26)23-18(13-17-9-5-3-6-10-17)19(25)22-12-8-4-7-11-21-15-24/h3,5-6,9-10,15,18H,1,4,7-8,11-14H2,2H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyRTBQNIXVKKJOBM-UHFFFAOYSA-N
XLogP1.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
benzyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate
CID 15488851
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 168936328) is 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate is C=C(C)COC(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC=O.
What is the InChIKey of 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RTBQNIXVKKJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-16(2)14-27-20(26)23-18(13-17-9-5-3-6-10-17)19(25)22-12-8-4-7-11-21-15-24/h3,5-6,9-10,15,18H,1,4,7-8,11-14H2,2H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 1.93, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 168936328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).