[1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

C32H49N7O6S — CID 91564072

IUPAC[1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
SMILESCNC(=O)[C@H]1CCCN(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)C1
InChIInChI=1S/C32H49N7O6S/c1-20(40)35-28-36-24(25(46-28)19-39-17-9-10-22(18-39)26(41)34-8)16-13-21-11-14-23(15-12-21)37-32(30(2,3)4,44-27(33)42)45-29(43)38-31(5,6)7/h11-12,14-15,22,37H,9-10,13,16-19H2,1-8H3,(H2,33,42)(H,34,41)(H,38,43)(H,35,36,40)/t22-,32?/m0/s1
InChIKeyULSQTNKLZJMANK-LCUARMQBSA-N
MW659.85 g/mol
LogP4.58
Rot. Bonds11

About [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

[1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 91564072) has the molecular formula C32H49N7O6S and a molecular weight of 659.85 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
PubChem CID91564072
Molecular FormulaC32H49N7O6S
Molecular Weight659.85 g/mol
Exact Mass659.35
IUPAC Name[1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
SMILESCNC(=O)[C@H]1CCCN(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)C1
InChIInChI=1S/C32H49N7O6S/c1-20(40)35-28-36-24(25(46-28)19-39-17-9-10-22(18-39)26(41)34-8)16-13-21-11-14-23(15-12-21)37-32(30(2,3)4,44-27(33)42)45-29(43)38-31(5,6)7/h11-12,14-15,22,37H,9-10,13,16-19H2,1-8H3,(H2,33,42)(H,34,41)(H,38,43)(H,35,36,40)/t22-,32?/m0/s1
InChIKeyULSQTNKLZJMANK-LCUARMQBSA-N
XLogP4.58
TPSA177.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.85
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 91564072) is [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is CNC(=O)[C@H]1CCCN(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)C1.
What is the InChIKey of [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The InChIKey is ULSQTNKLZJMANK-LCUARMQBSA-N. The full InChI is InChI=1S/C32H49N7O6S/c1-20(40)35-28-36-24(25(46-28)19-39-17-9-10-22(18-39)26(41)34-8)16-13-21-11-14-23(15-12-21)37-32(30(2,3)4,44-27(33)42)45-29(43)38-31(5,6)7/h11-12,14-15,22,37H,9-10,13,16-19H2,1-8H3,(H2,33,42)(H,34,41)(H,38,43)(H,35,36,40)/t22-,32?/m0/s1.
What are the key properties of [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
[1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 659.85 g/mol, XLogP of 4.58, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 91564072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).