tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate

C32H53FN4O5 — CID 66645581

IUPACtert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(C(=O)NCC(C)(C)C)C(C)C)CC1=O
InChIInChI=1S/C32H53FN4O5/c1-20(2)23(28(40)34-18-30(4,5)6)15-26(38)24(35-29(41)42-31(7,8)9)16-36-17-27(39)37(19-32(36,10)11)25-14-22(33)13-12-21(25)3/h12-14,20,23-24,26,38H,15-19H2,1-11H3,(H,34,40)(H,35,41)/t23?,24-,26-/m0/s1
InChIKeyOZWYNFTURAHPKQ-VNNQTNQMSA-N
MW592.80 g/mol
LogP4.64
Rot. Bonds10

About tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate (PubChem CID 66645581) has the molecular formula C32H53FN4O5 and a molecular weight of 592.80 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate
PubChem CID66645581
Molecular FormulaC32H53FN4O5
Molecular Weight592.80 g/mol
Exact Mass592.40
IUPAC Nametert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(C(=O)NCC(C)(C)C)C(C)C)CC1=O
InChIInChI=1S/C32H53FN4O5/c1-20(2)23(28(40)34-18-30(4,5)6)15-26(38)24(35-29(41)42-31(7,8)9)16-36-17-27(39)37(19-32(36,10)11)25-14-22(33)13-12-21(25)3/h12-14,20,23-24,26,38H,15-19H2,1-11H3,(H,34,40)(H,35,41)/t23?,24-,26-/m0/s1
InChIKeyOZWYNFTURAHPKQ-VNNQTNQMSA-N
XLogP4.64
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.80
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(3R)-1-[(5S,6S,8S)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3-dimethyl-8-(propan-2-yl)octanoyl]-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
CID 9871731
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645471
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645607
(2S,4S,5S)-5-Amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-isopropylhexanoic acid (2-carbamoyl-2-methylpropyl)amide fumarate
CID 66645755
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70690432
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3,5-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70692590
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70694643
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70696676
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70696677
3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid
CID 71659994
(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid
CID 73353462
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90663755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate (CID 66645581) is tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate is Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(C(=O)NCC(C)(C)C)C(C)C)CC1=O.
What is the InChIKey of tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
The InChIKey is OZWYNFTURAHPKQ-VNNQTNQMSA-N. The full InChI is InChI=1S/C32H53FN4O5/c1-20(2)23(28(40)34-18-30(4,5)6)15-26(38)24(35-29(41)42-31(7,8)9)16-36-17-27(39)37(19-32(36,10)11)25-14-22(33)13-12-21(25)3/h12-14,20,23-24,26,38H,15-19H2,1-11H3,(H,34,40)(H,35,41)/t23?,24-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate has a molecular weight of 592.80 g/mol, XLogP of 4.64, 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,3S,5S)-5-(2,2-dimethylpropylcarbamoyl)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-6-methylheptan-2-yl]carbamate is sourced from PubChem (CID 66645581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).