(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C44H73N7O7 — CID 158152779

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158152779) has the molecular formula C44H73N7O7 and a molecular weight of 812.11 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 158152779
• Molecular Formula: C44H73N7O7
• Molecular Weight: 812.11 g/mol
• Exact Mass: 811.56
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(CN=[N+]=[N-])C(=O)NCc1ccc(C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C44H73N7O7/c1-14-30(7)41(50(11)44(56)34(27(2)3)23-37(53)40(28(4)5)49(9)10)38(57-12)24-39(54)51-21-15-16-35(51)42(58-13)31(8)36(52)22-33(26-47-48-45)43(55)46-25-32-19-17-29(6)18-20-32/h17-20,27-28,30-31,33-35,38,40-42H,14-16,21-26H2,1-13H3,(H,46,55)/t30-,31-,33?,34-,35-,38+,40-,41-,42+/m0/s1
• InChIKey: UOVPGJFJONJGQP-VZXIHSNISA-N
• XLogP: 6.23
• TPSA: 174.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.11
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 158152779) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(CN=[N+]=[N-])C(=O)NCc1ccc(C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is UOVPGJFJONJGQP-VZXIHSNISA-N. The full InChI is InChI=1S/C44H73N7O7/c1-14-30(7)41(50(11)44(56)34(27(2)3)23-37(53)40(28(4)5)49(9)10)38(57-12)24-39(54)51-21-15-16-35(51)42(58-13)31(8)36(52)22-33(26-47-48-45)43(55)46-25-32-19-17-29(6)18-20-32/h17-20,27-28,30-31,33-35,38,40-42H,14-16,21-26H2,1-13H3,(H,46,55)/t30-,31-,33?,34-,35-,38+,40-,41-,42+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 812.11 g/mol, XLogP of 6.23, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 158152779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).