prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C25H35N5O4 — CID 58756848

IUPACprop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)OCC=C
InChIInChI=1S/C25H35N5O4/c1-4-14-27-23(31)21(16-18-17-30(3)22-12-7-6-10-19(18)22)28-24(32)20(11-8-9-13-26)29-25(33)34-15-5-2/h4-7,10,12,17,20-21H,1-2,8-9,11,13-16,26H2,3H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyHUJCIRHWXDVMSN-SFTDATJTSA-N
MW469.59 g/mol
LogP1.92
Rot. Bonds14

About prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 58756848) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID58756848
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nameprop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)OCC=C
InChIInChI=1S/C25H35N5O4/c1-4-14-27-23(31)21(16-18-17-30(3)22-12-7-6-10-19(18)22)28-24(32)20(11-8-9-13-26)29-25(33)34-15-5-2/h4-7,10,12,17,20-21H,1-2,8-9,11,13-16,26H2,3H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyHUJCIRHWXDVMSN-SFTDATJTSA-N
XLogP1.92
TPSA127.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
CID 164615812
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
CID 91531655
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
N-(2-aminoethyl)-2-(1-methylindol-3-yl)acetamide
CID 82289252
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498930

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 58756848) is prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is C=CCNC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)OCC=C.
What is the InChIKey of prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is HUJCIRHWXDVMSN-SFTDATJTSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-4-14-27-23(31)21(16-18-17-30(3)22-12-7-6-10-19(18)22)28-24(32)20(11-8-9-13-26)29-25(33)34-15-5-2/h4-7,10,12,17,20-21H,1-2,8-9,11,13-16,26H2,3H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 1.92, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58756848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).