3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid

C29H45N3O6 — CID 4968106

IUPAC3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C29H45N3O6/c1-8-20(4)23(25(34)35)31-24(33)22(18-19(2)3)30-26(36)29(21-12-10-9-11-13-21)14-16-32(17-15-29)27(37)38-28(5,6)7/h9-13,19-20,22-23H,8,14-18H2,1-7H3,(H,30,36)(H,31,33)(H,34,35)
InChIKeyZYUYWPVXVKQERN-UHFFFAOYSA-N
MW531.69 g/mol
LogP4.10
Rot. Bonds10

About 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid

3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 4968106) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID4968106
Molecular FormulaC29H45N3O6
Molecular Weight531.69 g/mol
Exact Mass531.33
IUPAC Name3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C29H45N3O6/c1-8-20(4)23(25(34)35)31-24(33)22(18-19(2)3)30-26(36)29(21-12-10-9-11-13-21)14-16-32(17-15-29)27(37)38-28(5,6)7/h9-13,19-20,22-23H,8,14-18H2,1-7H3,(H,30,36)(H,31,33)(H,34,35)
InChIKeyZYUYWPVXVKQERN-UHFFFAOYSA-N
XLogP4.10
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid (CID 4968106) is 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is ZYUYWPVXVKQERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-8-20(4)23(25(34)35)31-24(33)22(18-19(2)3)30-26(36)29(21-12-10-9-11-13-21)14-16-32(17-15-29)27(37)38-28(5,6)7/h9-13,19-20,22-23H,8,14-18H2,1-7H3,(H,30,36)(H,31,33)(H,34,35).
What are the key properties of 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid?
3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 531.69 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 4968106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).