(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

C29H42N4O6 — CID 163183776

IUPAC(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCOc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1
InChIInChI=1S/C29H42N4O6/c1-18(2)15-24(28(37)31-22(17-34)16-21-7-6-14-30-27(21)36)32-29(38)26(19(3)4)33-25(35)13-10-20-8-11-23(39-5)12-9-20/h8-13,17-19,21-22,24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-10+/t21-,22-,24-,26-/m0/s1
InChIKeyICHROBBMJKBDDC-SXDMNLNLSA-N
MW542.68 g/mol
LogP1.98
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (PubChem CID 163183776) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
PubChem CID163183776
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Name(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCOc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1
InChIInChI=1S/C29H42N4O6/c1-18(2)15-24(28(37)31-22(17-34)16-21-7-6-14-30-27(21)36)32-29(38)26(19(3)4)33-25(35)13-10-20-8-11-23(39-5)12-9-20/h8-13,17-19,21-22,24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-10+/t21-,22-,24-,26-/m0/s1
InChIKeyICHROBBMJKBDDC-SXDMNLNLSA-N
XLogP1.98
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (CID 163183776) is (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is COc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is ICHROBBMJKBDDC-SXDMNLNLSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-18(2)15-24(28(37)31-22(17-34)16-21-7-6-14-30-27(21)36)32-29(38)26(19(3)4)33-25(35)13-10-20-8-11-23(39-5)12-9-20/h8-13,17-19,21-22,24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-10+/t21-,22-,24-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 542.68 g/mol, XLogP of 1.98, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 163183776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).