(2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid

C26H40N4O8 — CID 101424218

IUPAC(2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid
SMILESCC(=O)[C@H]1C[C@@H](CC[C@H](C(=O)O)N(CCNC(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1(C)C
InChIInChI=1S/C26H40N4O8/c1-15-13-29(23(36)28-21(15)33)14-20(32)30(11-10-27-24(37)38-25(3,4)5)19(22(34)35)9-8-17-12-18(16(2)31)26(17,6)7/h13,17-19H,8-12,14H2,1-7H3,(H,27,37)(H,34,35)(H,28,33,36)/t17-,18-,19-/m1/s1
InChIKeyKCXOGBCGSBJSGD-GUDVDZBRSA-N
MW536.63 g/mol
LogP1.68
Rot. Bonds11

About (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid

(2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid (PubChem CID 101424218) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid
PubChem CID101424218
Molecular FormulaC26H40N4O8
Molecular Weight536.63 g/mol
Exact Mass536.28
IUPAC Name(2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid
SMILESCC(=O)[C@H]1C[C@@H](CC[C@H](C(=O)O)N(CCNC(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1(C)C
InChIInChI=1S/C26H40N4O8/c1-15-13-29(23(36)28-21(15)33)14-20(32)30(11-10-27-24(37)38-25(3,4)5)19(22(34)35)9-8-17-12-18(16(2)31)26(17,6)7/h13,17-19H,8-12,14H2,1-7H3,(H,27,37)(H,34,35)(H,28,33,36)/t17-,18-,19-/m1/s1
InChIKeyKCXOGBCGSBJSGD-GUDVDZBRSA-N
XLogP1.68
TPSA167.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
The IUPAC name of (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid (CID 101424218) is (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid is CC(=O)[C@H]1C[C@@H](CC[C@H](C(=O)O)N(CCNC(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1(C)C.
What is the InChIKey of (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
The InChIKey is KCXOGBCGSBJSGD-GUDVDZBRSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-15-13-29(23(36)28-21(15)33)14-20(32)30(11-10-27-24(37)38-25(3,4)5)19(22(34)35)9-8-17-12-18(16(2)31)26(17,6)7/h13,17-19H,8-12,14H2,1-7H3,(H,27,37)(H,34,35)(H,28,33,36)/t17-,18-,19-/m1/s1.
What are the key properties of (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
(2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid has a molecular weight of 536.63 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid is sourced from PubChem (CID 101424218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).