tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate

C27H29BrF2N4O5 — CID 86722061

IUPACtert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C27H29BrF2N4O5/c1-27(2,3)39-26(37)32-22(10-12-38-16-17-7-5-4-6-8-17)24(35)33-34-11-9-21(28)23(34)25(36)31-20-14-18(29)13-19(30)15-20/h4-9,11,13-15,22H,10,12,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)/t22-/m0/s1
InChIKeyMTNUKGGOYBMBAW-QFIPXVFZSA-N
MW607.45 g/mol
LogP5.35
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate (PubChem CID 86722061) has the molecular formula C27H29BrF2N4O5 and a molecular weight of 607.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
PubChem CID86722061
Molecular FormulaC27H29BrF2N4O5
Molecular Weight607.45 g/mol
Exact Mass606.13
IUPAC Nametert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C27H29BrF2N4O5/c1-27(2,3)39-26(37)32-22(10-12-38-16-17-7-5-4-6-8-17)24(35)33-34-11-9-21(28)23(34)25(36)31-20-14-18(29)13-19(30)15-20/h4-9,11,13-15,22H,10,12,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)/t22-/m0/s1
InChIKeyMTNUKGGOYBMBAW-QFIPXVFZSA-N
XLogP5.35
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.45
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate (CID 86722061) is tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is MTNUKGGOYBMBAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29BrF2N4O5/c1-27(2,3)39-26(37)32-22(10-12-38-16-17-7-5-4-6-8-17)24(35)33-34-11-9-21(28)23(34)25(36)31-20-14-18(29)13-19(30)15-20/h4-9,11,13-15,22H,10,12,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 607.45 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 86722061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).