tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate

C30H49FN4O5 — CID 66645682

IUPACtert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O
InChIInChI=1S/C30H49FN4O5/c1-19-11-12-21(31)14-23(19)35-18-30(9,10)34(16-25(35)37)15-22(33-27(39)40-29(6,7)8)24(36)13-20(2)26(38)32-17-28(3,4)5/h11-12,14,20,22,24,36H,13,15-18H2,1-10H3,(H,32,38)(H,33,39)/t20-,22+,24+/m1/s1
InChIKeyNFBCDNFLBULKRR-SFLYRZDNSA-N
MW564.74 g/mol
LogP4.00
Rot. Bonds9

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

tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate (PubChem CID 66645682) has the molecular formula C30H49FN4O5 and a molecular weight of 564.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate
PubChem CID66645682
Molecular FormulaC30H49FN4O5
Molecular Weight564.74 g/mol
Exact Mass564.37
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O
InChIInChI=1S/C30H49FN4O5/c1-19-11-12-21(31)14-23(19)35-18-30(9,10)34(16-25(35)37)15-22(33-27(39)40-29(6,7)8)24(36)13-20(2)26(38)32-17-28(3,4)5/h11-12,14,20,22,24,36H,13,15-18H2,1-10H3,(H,32,38)(H,33,39)/t20-,22+,24+/m1/s1
InChIKeyNFBCDNFLBULKRR-SFLYRZDNSA-N
XLogP4.00
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.74
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

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-[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-(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 5-[N-(2,5-dimethylphenyl)carbamoyl]-3-hydroxypyrrolidinecarboxylate
CID 3239315
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
1-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(2-fluoro-5-methyl-phenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 15958706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate (CID 66645682) is tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate is Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate?
The InChIKey is NFBCDNFLBULKRR-SFLYRZDNSA-N. The full InChI is InChI=1S/C30H49FN4O5/c1-19-11-12-21(31)14-23(19)35-18-30(9,10)34(16-25(35)37)15-22(33-27(39)40-29(6,7)8)24(36)13-20(2)26(38)32-17-28(3,4)5/h11-12,14,20,22,24,36H,13,15-18H2,1-10H3,(H,32,38)(H,33,39)/t20-,22+,24+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate has a molecular weight of 564.74 g/mol, XLogP of 4.00, 9 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,5R)-6-(2,2-dimethylpropylamino)-1-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-3-hydroxy-5-methyl-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 66645682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).