[(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid

C35H53N3O7 — CID 87182500

IUPAC[(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid
SMILESCOCCCOC(c1ccccc1)C1CCCN(c2c(N[C@H](CCN(O)C(=O)O)CC3(C(C)(C)C)CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C35H53N3O7/c1-34(2,3)35(17-9-6-10-18-35)23-27(16-20-38(43)33(41)42)36-28-29(31(40)30(28)39)37-19-11-15-26(24-37)32(45-22-12-21-44-4)25-13-7-5-8-14-25/h5,7-8,13-14,26-27,32,36,43H,6,9-12,15-24H2,1-4H3,(H,41,42)/t26?,27-,32?/m1/s1
InChIKeyXTEDOHQDUCPZAV-OYUWRPJOSA-N
MW627.82 g/mol
LogP6.22
Rot. Bonds15

About [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid

[(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid (PubChem CID 87182500) has the molecular formula C35H53N3O7 and a molecular weight of 627.82 g/mol. Its IUPAC name is [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid
PubChem CID87182500
Molecular FormulaC35H53N3O7
Molecular Weight627.82 g/mol
Exact Mass627.39
IUPAC Name[(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid
SMILESCOCCCOC(c1ccccc1)C1CCCN(c2c(N[C@H](CCN(O)C(=O)O)CC3(C(C)(C)C)CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C35H53N3O7/c1-34(2,3)35(17-9-6-10-18-35)23-27(16-20-38(43)33(41)42)36-28-29(31(40)30(28)39)37-19-11-15-26(24-37)32(45-22-12-21-44-4)25-13-7-5-8-14-25/h5,7-8,13-14,26-27,32,36,43H,6,9-12,15-24H2,1-4H3,(H,41,42)/t26?,27-,32?/m1/s1
InChIKeyXTEDOHQDUCPZAV-OYUWRPJOSA-N
XLogP6.22
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid?
The IUPAC name of [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid (CID 87182500) is [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid.
What is the SMILES notation for [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid?
The canonical SMILES for [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid is COCCCOC(c1ccccc1)C1CCCN(c2c(N[C@H](CCN(O)C(=O)O)CC3(C(C)(C)C)CCCCC3)c(=O)c2=O)C1.
What is the InChIKey of [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid?
The InChIKey is XTEDOHQDUCPZAV-OYUWRPJOSA-N. The full InChI is InChI=1S/C35H53N3O7/c1-34(2,3)35(17-9-6-10-18-35)23-27(16-20-38(43)33(41)42)36-28-29(31(40)30(28)39)37-19-11-15-26(24-37)32(45-22-12-21-44-4)25-13-7-5-8-14-25/h5,7-8,13-14,26-27,32,36,43H,6,9-12,15-24H2,1-4H3,(H,41,42)/t26?,27-,32?/m1/s1.
What are the key properties of [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid?
[(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid has a molecular weight of 627.82 g/mol, XLogP of 6.22, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid is sourced from PubChem (CID 87182500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).