(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C44H64N6O5 — CID 11527847

IUPAC(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@@H]1C(=O)NC(=O)[C@H]1CCCN1Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C44H64N6O5/c1-29(2)35(48(10)42(55)37(43(4,5)6)46-40(53)36(45-9)44(7,8)32-21-15-12-16-22-32)27-30(3)41(54)50-26-18-24-34(50)39(52)47-38(51)33-23-17-25-49(33)28-31-19-13-11-14-20-31/h11-16,19-22,27,29,33-37,45H,17-18,23-26,28H2,1-10H3,(H,46,53)(H,47,51,52)/b30-27+/t33-,34-,35-,36-,37-/m1/s1
InChIKeyAZIYAXLRCHNUIP-DZNYYCFNSA-N
MW757.03 g/mol
LogP4.81
Rot. Bonds14

About (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 11527847) has the molecular formula C44H64N6O5 and a molecular weight of 757.03 g/mol. Its IUPAC name is (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID11527847
Molecular FormulaC44H64N6O5
Molecular Weight757.03 g/mol
Exact Mass756.49
IUPAC Name(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@@H]1C(=O)NC(=O)[C@H]1CCCN1Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C44H64N6O5/c1-29(2)35(48(10)42(55)37(43(4,5)6)46-40(53)36(45-9)44(7,8)32-21-15-12-16-22-32)27-30(3)41(54)50-26-18-24-34(50)39(52)47-38(51)33-23-17-25-49(33)28-31-19-13-11-14-20-31/h11-16,19-22,27,29,33-37,45H,17-18,23-26,28H2,1-10H3,(H,46,53)(H,47,51,52)/b30-27+/t33-,34-,35-,36-,37-/m1/s1
InChIKeyAZIYAXLRCHNUIP-DZNYYCFNSA-N
XLogP4.81
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.03
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 11527847) is (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@@H]1C(=O)NC(=O)[C@H]1CCCN1Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is AZIYAXLRCHNUIP-DZNYYCFNSA-N. The full InChI is InChI=1S/C44H64N6O5/c1-29(2)35(48(10)42(55)37(43(4,5)6)46-40(53)36(45-9)44(7,8)32-21-15-12-16-22-32)27-30(3)41(54)50-26-18-24-34(50)39(52)47-38(51)33-23-17-25-49(33)28-31-19-13-11-14-20-31/h11-16,19-22,27,29,33-37,45H,17-18,23-26,28H2,1-10H3,(H,46,53)(H,47,51,52)/b30-27+/t33-,34-,35-,36-,37-/m1/s1.
What are the key properties of (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 757.03 g/mol, XLogP of 4.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11527847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).