2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

C37H63N5O7 — CID 145415102

About 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 145415102) has the molecular formula C37H63N5O7 and a molecular weight of 689.94 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 145415102
• Molecular Formula: C37H63N5O7
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.47
• IUPAC Name: 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• SMILES: C=C/C=C(\C=C)C[C@@H](C=O)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C
• InChI: InChI=1S/C37H63N5O7/c1-13-17-27(15-3)20-28(23-43)39-36(46)26(7)35(49-12)29-18-16-19-42(29)31(44)21-30(48-11)34(25(6)14-2)41(10)32(45)22-38-37(47)33(24(4)5)40(8)9/h13,15,17,23-26,28-30,33-35H,1,3,14,16,18-22H2,2,4-12H3,(H,38,47)(H,39,46)/b27-17+/t25-,26+,28-,29-,30+,33?,34-,35+/m0/s1
• InChIKey: WBPRNJFCRIBDAQ-DPODBOKUSA-N
• XLogP: 2.98
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 145415102) is 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is C=C/C=C(\C=C)C[C@@H](C=O)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.

What is the InChIKey of 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is WBPRNJFCRIBDAQ-DPODBOKUSA-N. The full InChI is InChI=1S/C37H63N5O7/c1-13-17-27(15-3)20-28(23-43)39-36(46)26(7)35(49-12)29-18-16-19-42(29)31(44)21-30(48-11)34(25(6)14-2)41(10)32(45)22-38-37(47)33(24(4)5)40(8)9/h13,15,17,23-26,28-30,33-35H,1,3,14,16,18-22H2,2,4-12H3,(H,38,47)(H,39,46)/b27-17+/t25-,26+,28-,29-,30+,33?,34-,35+/m0/s1.

What are the key properties of 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 689.94 g/mol, XLogP of 2.98, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 145415102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).