tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate

C19H32ClN3O5 — CID 165384466

IUPACtert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CN(C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C19H32ClN3O5/c1-12(2)8-14(22-18(27)28-19(3,4)5)15(24)11-23(16(25)9-20)10-13-6-7-21-17(13)26/h12-14H,6-11H2,1-5H3,(H,21,26)(H,22,27)/t13-,14-/m0/s1
InChIKeyFDRDFRDIBPNRDK-KBPBESRZSA-N
MW417.93 g/mol
LogP1.70
Rot. Bonds9

About tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 165384466) has the molecular formula C19H32ClN3O5 and a molecular weight of 417.93 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate
PubChem CID165384466
Molecular FormulaC19H32ClN3O5
Molecular Weight417.93 g/mol
Exact Mass417.20
IUPAC Nametert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CN(C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C19H32ClN3O5/c1-12(2)8-14(22-18(27)28-19(3,4)5)15(24)11-23(16(25)9-20)10-13-6-7-21-17(13)26/h12-14H,6-11H2,1-5H3,(H,21,26)(H,22,27)/t13-,14-/m0/s1
InChIKeyFDRDFRDIBPNRDK-KBPBESRZSA-N
XLogP1.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,3-difluorocyclobutyl) N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-propanoylamino]hexan-3-yl]carbamate
CID 167692015
tert-butyl N-[2-oxo-3-[(2-oxopyrrolidin-3-yl)methyl-propanoylamino]propyl]carbamate
CID 165399236
N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide
CID 165384347
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 167142242
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 164544240
tert-butyl N-[(2-oxopyrrolidin-3-yl)methyl]carbamate
CID 105467597
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate
CID 166170476
4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide
CID 165384408
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-[(1Z)-1-(2-oxooxolan-3-ylidene)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamate
CID 23559959

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate (CID 165384466) is tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CN(C[C@@H]1CCNC1=O)C(=O)CCl.
What is the InChIKey of tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is FDRDFRDIBPNRDK-KBPBESRZSA-N. The full InChI is InChI=1S/C19H32ClN3O5/c1-12(2)8-14(22-18(27)28-19(3,4)5)15(24)11-23(16(25)9-20)10-13-6-7-21-17(13)26/h12-14H,6-11H2,1-5H3,(H,21,26)(H,22,27)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 417.93 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 165384466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).