(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid

C25H42N4O7 — CID 20586284

IUPAC(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)O)C[C@H]1/N=C/NC(=O)OC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O7/c1-9-16(10-2)20(29-15(3)30)18-11-17(21(31)32)12-19(18)27-14-28-23(34)36-25(7,8)13-26-22(33)35-24(4,5)6/h11,14,16,18-20H,9-10,12-13H2,1-8H3,(H,26,33)(H,29,30)(H,31,32)(H,27,28,34)/t18-,19-,20+/m1/s1
InChIKeyXIKGMOWPYDVDRE-AQNXPRMDSA-N
MW510.63 g/mol
LogP3.38
Rot. Bonds11

About (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid

(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid (PubChem CID 20586284) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid
PubChem CID20586284
Molecular FormulaC25H42N4O7
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Name(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)O)C[C@H]1/N=C/NC(=O)OC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O7/c1-9-16(10-2)20(29-15(3)30)18-11-17(21(31)32)12-19(18)27-14-28-23(34)36-25(7,8)13-26-22(33)35-24(4,5)6/h11,14,16,18-20H,9-10,12-13H2,1-8H3,(H,26,33)(H,29,30)(H,31,32)(H,27,28,34)/t18-,19-,20+/m1/s1
InChIKeyXIKGMOWPYDVDRE-AQNXPRMDSA-N
XLogP3.38
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid (CID 20586284) is (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid is CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)O)C[C@H]1/N=C/NC(=O)OC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid?
The InChIKey is XIKGMOWPYDVDRE-AQNXPRMDSA-N. The full InChI is InChI=1S/C25H42N4O7/c1-9-16(10-2)20(29-15(3)30)18-11-17(21(31)32)12-19(18)27-14-28-23(34)36-25(7,8)13-26-22(33)35-24(4,5)6/h11,14,16,18-20H,9-10,12-13H2,1-8H3,(H,26,33)(H,29,30)(H,31,32)(H,27,28,34)/t18-,19-,20+/m1/s1.
What are the key properties of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid?
(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 20586284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).