(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C43H69N5O6 — CID 159600376

About (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159600376) has the molecular formula C43H69N5O6 and a molecular weight of 752.05 g/mol. Its IUPAC name is (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 159600376
• Molecular Formula: C43H69N5O6
• Molecular Weight: 752.05 g/mol
• Exact Mass: 751.52
• IUPAC Name: (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ncccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)N)C(C)C
• InChI: InChI=1S/C43H69N5O6/c1-11-29(6)42(46(8)43(53)33(27(2)3)24-38(51)41(28(4)5)47(9)44)39(54-10)25-40(52)48-22-14-17-36(48)34(26-49)30(7)37(50)18-12-15-31-19-20-35-32(23-31)16-13-21-45-35/h13,16,19-21,23,27-30,33-34,36,39,41-42,49H,11-12,14-15,17-18,22,24-26,44H2,1-10H3/t29-,30+,33-,34+,36-,39+,41-,42?/m0/s1
• InChIKey: TZYSTYKUNNRSJC-VQFRUKKUSA-N
• XLogP: 5.70
• TPSA: 146.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.05
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 159600376) is (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ncccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)N)C(C)C.

What is the InChIKey of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is TZYSTYKUNNRSJC-VQFRUKKUSA-N. The full InChI is InChI=1S/C43H69N5O6/c1-11-29(6)42(46(8)43(53)33(27(2)3)24-38(51)41(28(4)5)47(9)44)39(54-10)25-40(52)48-22-14-17-36(48)34(26-49)30(7)37(50)18-12-15-31-19-20-35-32(23-31)16-13-21-45-35/h13,16,19-21,23,27-30,33-34,36,39,41-42,49H,11-12,14-15,17-18,22,24-26,44H2,1-10H3/t29-,30+,33-,34+,36-,39+,41-,42?/m0/s1.

What are the key properties of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 752.05 g/mol, XLogP of 5.70, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-6-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159600376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).