(2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid

C27H46N4O5 — CID 59234529

IUPAC(2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H46N4O5/c1-17(2)21(16-18(3)24(33)31-15-11-13-20(31)26(35)36)30(8)25(34)22(27(4,5)6)28-23(32)19-12-9-10-14-29(19)7/h16-17,19-22H,9-15H2,1-8H3,(H,28,32)(H,35,36)/b18-16+/t19-,20+,21-,22-/m1/s1
InChIKeySDLCCWOEGWCJBR-CIXFJSNLSA-N
MW506.69 g/mol
LogP2.51
Rot. Bonds8

About (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59234529) has the molecular formula C27H46N4O5 and a molecular weight of 506.69 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID59234529
Molecular FormulaC27H46N4O5
Molecular Weight506.69 g/mol
Exact Mass506.35
IUPAC Name(2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H46N4O5/c1-17(2)21(16-18(3)24(33)31-15-11-13-20(31)26(35)36)30(8)25(34)22(27(4,5)6)28-23(32)19-12-9-10-14-29(19)7/h16-17,19-22H,9-15H2,1-8H3,(H,28,32)(H,35,36)/b18-16+/t19-,20+,21-,22-/m1/s1
InChIKeySDLCCWOEGWCJBR-CIXFJSNLSA-N
XLogP2.51
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid (CID 59234529) is (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SDLCCWOEGWCJBR-CIXFJSNLSA-N. The full InChI is InChI=1S/C27H46N4O5/c1-17(2)21(16-18(3)24(33)31-15-11-13-20(31)26(35)36)30(8)25(34)22(27(4,5)6)28-23(32)19-12-9-10-14-29(19)7/h16-17,19-22H,9-15H2,1-8H3,(H,28,32)(H,35,36)/b18-16+/t19-,20+,21-,22-/m1/s1.
What are the key properties of (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 506.69 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).