(2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide

C39H57N5O11 — CID 159412304

About (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide

(2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide (PubChem CID 159412304) has the molecular formula C39H57N5O11 and a molecular weight of 771.91 g/mol. Its IUPAC name is (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide
• PubChem CID: 159412304
• Molecular Formula: C39H57N5O11
• Molecular Weight: 771.91 g/mol
• Exact Mass: 771.41
• IUPAC Name: (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide
• SMILES: COC1O[C@H](C(=O)C[C@@H](C(=O)NC(CCCNC(N)=O)C(=O)Cc2ccc(CCN)cc2)C(C)C)C(O)[C@H](O)C1CC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C39H57N5O11/c1-23(2)27(37(52)43-29(9-7-18-42-39(41)53)30(46)20-25-12-10-24(11-13-25)16-17-40)22-31(47)36-35(51)34(50)28(38(54-3)55-36)21-26(45)8-5-4-6-19-44-32(48)14-15-33(44)49/h10-15,23,27-29,34-36,38,50-51H,4-9,16-22,40H2,1-3H3,(H,43,52)(H3,41,42,53)/t27-,28?,29?,34-,35?,36-,38?/m1/s1
• InChIKey: WCRPYYJUJJJRKT-GNOCZMDXSA-N
• XLogP: 0.62
• TPSA: 257.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.91
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide?

The IUPAC name of (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide (CID 159412304) is (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide.

What is the SMILES notation for (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide?

The canonical SMILES for (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide is COC1O[C@H](C(=O)C[C@@H](C(=O)NC(CCCNC(N)=O)C(=O)Cc2ccc(CCN)cc2)C(C)C)C(O)[C@H](O)C1CC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide?

The InChIKey is WCRPYYJUJJJRKT-GNOCZMDXSA-N. The full InChI is InChI=1S/C39H57N5O11/c1-23(2)27(37(52)43-29(9-7-18-42-39(41)53)30(46)20-25-12-10-24(11-13-25)16-17-40)22-31(47)36-35(51)34(50)28(38(54-3)55-36)21-26(45)8-5-4-6-19-44-32(48)14-15-33(44)49/h10-15,23,27-29,34-36,38,50-51H,4-9,16-22,40H2,1-3H3,(H,43,52)(H3,41,42,53)/t27-,28?,29?,34-,35?,36-,38?/m1/s1.

What are the key properties of (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide?

(2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 771.91 g/mol, XLogP of 0.62, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[4-(2-aminoethyl)phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-4-[(2S,4R)-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-3,4-dihydroxy-6-methoxyoxan-2-yl]-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 159412304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).