(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide

C38H59N5O6 — CID 118722678

About (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide (PubChem CID 118722678) has the molecular formula C38H59N5O6 and a molecular weight of 681.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide
• PubChem CID: 118722678
• Molecular Formula: C38H59N5O6
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.45
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OCc2ccccc2)[C@@H]1C(C)C
• InChI: InChI=1S/C38H59N5O6/c1-23(2)19-29(40-37(47)30(20-24(3)4)41-38(48)35(26(7)8)42(10)11)36(46)39-27(9)17-18-32(44)43-33(45)21-31(34(43)25(5)6)49-22-28-15-13-12-14-16-28/h12-18,21,23-27,29-30,34-35H,19-20,22H2,1-11H3,(H,39,46)(H,40,47)(H,41,48)/b18-17+/t27-,29-,30-,34-,35-/m0/s1
• InChIKey: YKNPYWZTSRCJJX-ZPIIBXSTSA-N
• XLogP: 4.19
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.92
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide (CID 118722678) is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OCc2ccccc2)[C@@H]1C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide?

The InChIKey is YKNPYWZTSRCJJX-ZPIIBXSTSA-N. The full InChI is InChI=1S/C38H59N5O6/c1-23(2)19-29(40-37(47)30(20-24(3)4)41-38(48)35(26(7)8)42(10)11)36(46)39-27(9)17-18-32(44)43-33(45)21-31(34(43)25(5)6)49-22-28-15-13-12-14-16-28/h12-18,21,23-27,29-30,34-35H,19-20,22H2,1-11H3,(H,39,46)(H,40,47)(H,41,48)/b18-17+/t27-,29-,30-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide has a molecular weight of 681.92 g/mol, XLogP of 4.19, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide is sourced from PubChem (CID 118722678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).