benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate

C25H30N2O3 — CID 102151861

IUPACbenzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
SMILESC=CCNC(=O)[C@@](C)(CC=C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O3/c1-4-16-25(3,23(28)26-17-5-2)22(18-20-12-8-6-9-13-20)27-24(29)30-19-21-14-10-7-11-15-21/h4-15,22H,1-2,16-19H2,3H3,(H,26,28)(H,27,29)/t22-,25-/m0/s1
InChIKeyNRNVQAQRVVKSRZ-DHLKQENFSA-N
MW406.53 g/mol
LogP4.41
Rot. Bonds11

About benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate (PubChem CID 102151861) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
PubChem CID102151861
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
SMILESC=CCNC(=O)[C@@](C)(CC=C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O3/c1-4-16-25(3,23(28)26-17-5-2)22(18-20-12-8-6-9-13-20)27-24(29)30-19-21-14-10-7-11-15-21/h4-15,22H,1-2,16-19H2,3H3,(H,26,28)(H,27,29)/t22-,25-/m0/s1
InChIKeyNRNVQAQRVVKSRZ-DHLKQENFSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
CID 138979505
benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 139093360
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate
CID 70609159
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate (CID 102151861) is benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate is C=CCNC(=O)[C@@](C)(CC=C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate?
The InChIKey is NRNVQAQRVVKSRZ-DHLKQENFSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-16-25(3,23(28)26-17-5-2)22(18-20-12-8-6-9-13-20)27-24(29)30-19-21-14-10-7-11-15-21/h4-15,22H,1-2,16-19H2,3H3,(H,26,28)(H,27,29)/t22-,25-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate has a molecular weight of 406.53 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate is sourced from PubChem (CID 102151861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).