tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate

C25H39N3O7S — CID 54188840

IUPACtert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
SMILESCC(C)CC[C@H](CSc1ccc(O)cc1)C(=O)N(O)C(=O)NCCCC(=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O7S/c1-17(2)9-10-18(16-36-20-13-11-19(29)12-14-20)22(31)28(34)23(32)26-15-7-8-21(30)27(6)24(33)35-25(3,4)5/h11-14,17-18,29,34H,7-10,15-16H2,1-6H3,(H,26,32)/t18-/m1/s1
InChIKeyPHAWOIAFBGSLDR-GOSISDBHSA-N
MW525.67 g/mol
LogP4.64
Rot. Bonds11

About tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate

tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate (PubChem CID 54188840) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
PubChem CID54188840
Molecular FormulaC25H39N3O7S
Molecular Weight525.67 g/mol
Exact Mass525.25
IUPAC Nametert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
SMILESCC(C)CC[C@H](CSc1ccc(O)cc1)C(=O)N(O)C(=O)NCCCC(=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O7S/c1-17(2)9-10-18(16-36-20-13-11-19(29)12-14-20)22(31)28(34)23(32)26-15-7-8-21(30)27(6)24(33)35-25(3,4)5/h11-14,17-18,29,34H,7-10,15-16H2,1-6H3,(H,26,32)/t18-/m1/s1
InChIKeyPHAWOIAFBGSLDR-GOSISDBHSA-N
XLogP4.64
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
CID 57003485
tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037122
tert-butyl N-(2-hydroxyethylcarbamoyl)-N-methylcarbamate
CID 125496778
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043677
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid
CID 56988784
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020024
tert-butyl N-[2-(4-hydroxyphenyl)propyl]-N-propan-2-ylsulfonylcarbamate
CID 57022425
2,2-dimethyl-N-[4-[methyl(1-phenylethyl)amino]-4-oxobutyl]propanamide
CID 51075625
ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate
CID 18042261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate (CID 54188840) is tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate is CC(C)CC[C@H](CSc1ccc(O)cc1)C(=O)N(O)C(=O)NCCCC(=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
The InChIKey is PHAWOIAFBGSLDR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H39N3O7S/c1-17(2)9-10-18(16-36-20-13-11-19(29)12-14-20)22(31)28(34)23(32)26-15-7-8-21(30)27(6)24(33)35-25(3,4)5/h11-14,17-18,29,34H,7-10,15-16H2,1-6H3,(H,26,32)/t18-/m1/s1.
What are the key properties of tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate has a molecular weight of 525.67 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate is sourced from PubChem (CID 54188840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).