[(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C37H58N4O5 — CID 91213333

IUPAC[(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C37H58N4O5/c1-10-32(28-17-12-11-13-18-28)46-37(45)30-20-16-22-41(30)35(43)27(8)23-31(24(2)3)39(9)36(44)33(25(4)5)38-34(42)29-19-14-15-21-40(29)26(6)7/h11-13,17-18,23-26,29-33H,10,14-16,19-22H2,1-9H3,(H,38,42)/t29-,30+,31-,32+,33+/m1/s1
InChIKeyJHAUTVAPWFAIAP-LNALEXQMSA-N
MW638.89 g/mol
LogP5.50
Rot. Bonds13

About [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

[(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 91213333) has the molecular formula C37H58N4O5 and a molecular weight of 638.89 g/mol. Its IUPAC name is [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID91213333
Molecular FormulaC37H58N4O5
Molecular Weight638.89 g/mol
Exact Mass638.44
IUPAC Name[(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C37H58N4O5/c1-10-32(28-17-12-11-13-18-28)46-37(45)30-20-16-22-41(30)35(43)27(8)23-31(24(2)3)39(9)36(44)33(25(4)5)38-34(42)29-19-14-15-21-40(29)26(6)7/h11-13,17-18,23-26,29-33H,10,14-16,19-22H2,1-9H3,(H,38,42)/t29-,30+,31-,32+,33+/m1/s1
InChIKeyJHAUTVAPWFAIAP-LNALEXQMSA-N
XLogP5.50
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 91213333) is [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is CC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is JHAUTVAPWFAIAP-LNALEXQMSA-N. The full InChI is InChI=1S/C37H58N4O5/c1-10-32(28-17-12-11-13-18-28)46-37(45)30-20-16-22-41(30)35(43)27(8)23-31(24(2)3)39(9)36(44)33(25(4)5)38-34(42)29-19-14-15-21-40(29)26(6)7/h11-13,17-18,23-26,29-33H,10,14-16,19-22H2,1-9H3,(H,38,42)/t29-,30+,31-,32+,33+/m1/s1.
What are the key properties of [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
[(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 638.89 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylpropyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91213333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).