methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C15H26IN3O3 — CID 88964351

IUPACmethyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(I)NCC1(NC(=O)[C@@H](NC(=O)OC)C(C)C)CCCC1
InChIInChI=1S/C15H26IN3O3/c1-10(2)12(18-14(21)22-4)13(20)19-15(7-5-6-8-15)9-17-11(3)16/h10,12,17H,3,5-9H2,1-2,4H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyAKHFZANTMCQGPX-LBPRGKRZSA-N
MW423.30 g/mol
LogP2.29
Rot. Bonds7

About methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88964351) has the molecular formula C15H26IN3O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID88964351
Molecular FormulaC15H26IN3O3
Molecular Weight423.30 g/mol
Exact Mass423.10
IUPAC Namemethyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(I)NCC1(NC(=O)[C@@H](NC(=O)OC)C(C)C)CCCC1
InChIInChI=1S/C15H26IN3O3/c1-10(2)12(18-14(21)22-4)13(20)19-15(7-5-6-8-15)9-17-11(3)16/h10,12,17H,3,5-9H2,1-2,4H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyAKHFZANTMCQGPX-LBPRGKRZSA-N
XLogP2.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[(1-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457120
methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate
CID 58185231
2-(carbamoylamino)-N-[1-(hydroxymethyl)cyclohexyl]-3-methylbutanamide
CID 62520054
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
2-[1-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclobutyl]acetic acid
CID 79846205
methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173
methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 88887792
tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate
CID 60545414
methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate
CID 58185364
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate
CID 10670824
methyl N-[1-(aminomethyl)cyclohexyl]carbamate
CID 63765596
methyl N-[(2R)-1-[[(4R)-2,4-dimethylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457239

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88964351) is methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(I)NCC1(NC(=O)[C@@H](NC(=O)OC)C(C)C)CCCC1.
What is the InChIKey of methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AKHFZANTMCQGPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26IN3O3/c1-10(2)12(18-14(21)22-4)13(20)19-15(7-5-6-8-15)9-17-11(3)16/h10,12,17H,3,5-9H2,1-2,4H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 423.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[1-[(1-iodoethenylamino)methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88964351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).