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

C20H34ClN3O5 — CID 167142242

IUPACtert-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
SMILESCC(C)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl
InChIInChI=1S/C20H34ClN3O5/c1-12(2)24(18(27)13(3)23-19(28)29-20(4,5)6)15(16(25)11-21)10-14-8-7-9-22-17(14)26/h12-15H,7-11H2,1-6H3,(H,22,26)(H,23,28)/t13-,14-,15-/m0/s1
InChIKeyHBBSOHHEQSNBPX-KKUMJFAQSA-N
MW431.96 g/mol
LogP2.23
Rot. Bonds8

About 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

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 (PubChem CID 167142242) has the molecular formula C20H34ClN3O5 and a molecular weight of 431.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167142242
Molecular FormulaC20H34ClN3O5
Molecular Weight431.96 g/mol
Exact Mass431.22
IUPAC Nametert-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
SMILESCC(C)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl
InChIInChI=1S/C20H34ClN3O5/c1-12(2)24(18(27)13(3)23-19(28)29-20(4,5)6)15(16(25)11-21)10-14-8-7-9-22-17(14)26/h12-15H,7-11H2,1-6H3,(H,22,26)(H,23,28)/t13-,14-,15-/m0/s1
InChIKeyHBBSOHHEQSNBPX-KKUMJFAQSA-N
XLogP2.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 164544218
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
CID 168941896
tert-butyl N-[(3S)-1-[(2-chloroacetyl)-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-5-methyl-2-oxohexan-3-yl]carbamate
CID 165384466
tert-butyl N-[(2S)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamate
CID 177068195
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
CID 172548452
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
tert-butyl N-[1-oxo-3-(2-oxopiperidin-3-yl)-1-[(6-oxo-1H-pyridin-3-yl)amino]propan-2-yl]carbamate
CID 166390870
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
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl.
What is the InChIKey of 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?
The InChIKey is HBBSOHHEQSNBPX-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H34ClN3O5/c1-12(2)24(18(27)13(3)23-19(28)29-20(4,5)6)15(16(25)11-21)10-14-8-7-9-22-17(14)26/h12-15H,7-11H2,1-6H3,(H,22,26)(H,23,28)/t13-,14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.96 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167142242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).