methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate

C30H46N4O7 — CID 141387126

IUPACmethyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(C(CC(C)(C)c2ccccc2)NC(C)=O)C1
InChIInChI=1S/C30H46N4O7/c1-19(35)31-22(18-29(8,9)21-14-12-11-13-15-21)30(16-20(17-30)23(36)39-10)34-24(32-25(37)40-27(2,3)4)33-26(38)41-28(5,6)7/h11-15,20,22H,16-18H2,1-10H3,(H,31,35)(H2,32,33,34,37,38)
InChIKeyHZGQTQVNXIPPJB-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.59
Rot. Bonds7

About methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate

methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate (PubChem CID 141387126) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate
PubChem CID141387126
Molecular FormulaC30H46N4O7
Molecular Weight574.72 g/mol
Exact Mass574.34
IUPAC Namemethyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(C(CC(C)(C)c2ccccc2)NC(C)=O)C1
InChIInChI=1S/C30H46N4O7/c1-19(35)31-22(18-29(8,9)21-14-12-11-13-15-21)30(16-20(17-30)23(36)39-10)34-24(32-25(37)40-27(2,3)4)33-26(38)41-28(5,6)7/h11-15,20,22H,16-18H2,1-10H3,(H,31,35)(H2,32,33,34,37,38)
InChIKeyHZGQTQVNXIPPJB-UHFFFAOYSA-N
XLogP4.59
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 141435124
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CID 141387120
methyl 1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]pyrrolidine-3-carboxylate
CID 129317518
N-[(2R)-4-methyl-4-phenylpentan-2-yl]cyclopropanecarboxamide
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tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
benzyl N-[(1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate
CID 59691749
2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
CID 177454583
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate (CID 141387126) is methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate is COC(=O)C1CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(C(CC(C)(C)c2ccccc2)NC(C)=O)C1.
What is the InChIKey of methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate?
The InChIKey is HZGQTQVNXIPPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-19(35)31-22(18-29(8,9)21-14-12-11-13-15-21)30(16-20(17-30)23(36)39-10)34-24(32-25(37)40-27(2,3)4)33-26(38)41-28(5,6)7/h11-15,20,22H,16-18H2,1-10H3,(H,31,35)(H2,32,33,34,37,38).
What are the key properties of methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate?
methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 141387126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).