(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C41H71N7O7 — CID 118577807

About (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 118577807) has the molecular formula C41H71N7O7 and a molecular weight of 774.06 g/mol. Its IUPAC name is (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 118577807
• Molecular Formula: C41H71N7O7
• Molecular Weight: 774.06 g/mol
• Exact Mass: 773.54
• IUPAC Name: (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CO)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C41H71N7O7/c1-14-27(4)36(47(11)40(53)35(26(2)3)44-41(45(7)8)46(9)10)33(54-12)24-34(50)48-22-18-21-32(48)37(55-13)29(6)38(51)43-31(39(52)42-28(5)25-49)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-37,49H,14,18,21-25H2,1-13H3,(H,42,52)(H,43,51)/t27-,28-,29+,31-,32-,33-,35-,36-,37+/m0/s1
• InChIKey: RBCWVUZGWAKMRL-TYDQJLOOSA-N
• XLogP: 2.63
• TPSA: 156.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.06
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 118577807) is (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CO)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is RBCWVUZGWAKMRL-TYDQJLOOSA-N. The full InChI is InChI=1S/C41H71N7O7/c1-14-27(4)36(47(11)40(53)35(26(2)3)44-41(45(7)8)46(9)10)33(54-12)24-34(50)48-22-18-21-32(48)37(55-13)29(6)38(51)43-31(39(52)42-28(5)25-49)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-37,49H,14,18,21-25H2,1-13H3,(H,42,52)(H,43,51)/t27-,28-,29+,31-,32-,33-,35-,36-,37+/m0/s1.

What are the key properties of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 774.06 g/mol, XLogP of 2.63, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 118577807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).