prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate

C31H45ClN6O7 — CID 155324893

IUPACprop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCOC(=O)N(CC#C)Cc1cc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CCl
InChIInChI=1S/C31H45ClN6O7/c1-8-15-38(30(43)44-16-9-2)19-22-17-23(13-12-21(22)18-32)35-26(39)24(11-10-14-34-28(33)41)36-27(40)25(20(3)4)37-29(42)45-31(5,6)7/h1-2,12-13,17,20,24-25,28,34,41H,10-11,14-16,18-19,33H2,3-7H3,(H,35,39)(H,36,40)(H,37,42)/t24-,25-,28?/m0/s1
InChIKeyVYVVLGXSHSURDA-AMWOSJAMSA-N
MW649.19 g/mol
LogP2.21
Rot. Bonds16

About prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate

prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate (PubChem CID 155324893) has the molecular formula C31H45ClN6O7 and a molecular weight of 649.19 g/mol. Its IUPAC name is prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate
PubChem CID155324893
Molecular FormulaC31H45ClN6O7
Molecular Weight649.19 g/mol
Exact Mass648.30
IUPAC Nameprop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCOC(=O)N(CC#C)Cc1cc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CCl
InChIInChI=1S/C31H45ClN6O7/c1-8-15-38(30(43)44-16-9-2)19-22-17-23(13-12-21(22)18-32)35-26(39)24(11-10-14-34-28(33)41)36-27(40)25(20(3)4)37-29(42)45-31(5,6)7/h1-2,12-13,17,20,24-25,28,34,41H,10-11,14-16,18-19,33H2,3-7H3,(H,35,39)(H,36,40)(H,37,42)/t24-,25-,28?/m0/s1
InChIKeyVYVVLGXSHSURDA-AMWOSJAMSA-N
XLogP2.21
TPSA184.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)-3-(prop-2-ynylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 172807087
tert-butyl N-[1-[[5-(carbamoylamino)-1-[4-(chloromethyl)-3-(prop-2-ynylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155320338
tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 175699066
[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126714030
[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 167089118
benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170116014
[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155320824
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 175196938
butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 118476046
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate?
The IUPAC name of prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate (CID 155324893) is prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate is C#CCOC(=O)N(CC#C)Cc1cc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CCl.
What is the InChIKey of prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate?
The InChIKey is VYVVLGXSHSURDA-AMWOSJAMSA-N. The full InChI is InChI=1S/C31H45ClN6O7/c1-8-15-38(30(43)44-16-9-2)19-22-17-23(13-12-21(22)18-32)35-26(39)24(11-10-14-34-28(33)41)36-27(40)25(20(3)4)37-29(42)45-31(5,6)7/h1-2,12-13,17,20,24-25,28,34,41H,10-11,14-16,18-19,33H2,3-7H3,(H,35,39)(H,36,40)(H,37,42)/t24-,25-,28?/m0/s1.
What are the key properties of prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate?
prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate has a molecular weight of 649.19 g/mol, XLogP of 2.21, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 155324893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).