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

C28H41ClN6O7 — CID 172807087

IUPACtert-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
SMILESC#CCNC(=O)OCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CCl
InChIInChI=1S/C28H41ClN6O7/c1-7-12-32-26(39)41-16-19-14-20(11-10-18(19)15-29)33-23(36)21(9-8-13-31-25(30)38)34-24(37)22(17(2)3)35-27(40)42-28(4,5)6/h1,10-11,14,17,21-22H,8-9,12-13,15-16H2,2-6H3,(H,32,39)(H,33,36)(H,34,37)(H,35,40)(H3,30,31,38)/t21-,22-/m0/s1
InChIKeyRQUDUGFVJUFBBR-VXKWHMMOSA-N
MW609.12 g/mol
LogP2.71
Rot. Bonds14

About 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

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 (PubChem CID 172807087) has the molecular formula C28H41ClN6O7 and a molecular weight of 609.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172807087
Molecular FormulaC28H41ClN6O7
Molecular Weight609.12 g/mol
Exact Mass608.27
IUPAC Nametert-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
SMILESC#CCNC(=O)OCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CCl
InChIInChI=1S/C28H41ClN6O7/c1-7-12-32-26(39)41-16-19-14-20(11-10-18(19)15-29)33-23(36)21(9-8-13-31-25(30)38)34-24(37)22(17(2)3)35-27(40)42-28(4,5)6/h1,10-11,14,17,21-22H,8-9,12-13,15-16H2,2-6H3,(H,32,39)(H,33,36)(H,34,37)(H,35,40)(H3,30,31,38)/t21-,22-/m0/s1
InChIKeyRQUDUGFVJUFBBR-VXKWHMMOSA-N
XLogP2.71
TPSA189.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
(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-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155320824
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[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
(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 90805918
tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
CID 125496426
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
CID 166829349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCNC(=O)OCc1cc(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 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?
The InChIKey is RQUDUGFVJUFBBR-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H41ClN6O7/c1-7-12-32-26(39)41-16-19-14-20(11-10-18(19)15-29)33-23(36)21(9-8-13-31-25(30)38)34-24(37)22(17(2)3)35-27(40)42-28(4,5)6/h1,10-11,14,17,21-22H,8-9,12-13,15-16H2,2-6H3,(H,32,39)(H,33,36)(H,34,37)(H,35,40)(H3,30,31,38)/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 609.12 g/mol, XLogP of 2.71, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172807087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).