(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide

C38H65N5O7 — CID 129180145

About (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 129180145) has the molecular formula C38H65N5O7 and a molecular weight of 703.97 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 129180145
• Molecular Formula: C38H65N5O7
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.49
• IUPAC Name: (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C
• InChI: InChI=1S/C38H65N5O7/c1-13-24(4)33(42(10)38(48)27(7)40-37(47)32(23(2)3)41(8)9)30(49-11)22-31(44)43-21-17-20-29(43)35(50-12)25(5)36(46)39-26(6)34(45)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-35,45H,13,17,20-22H2,1-12H3,(H,39,46)(H,40,47)/t24?,25-,26-,27+,29+,30-,32+,33+,34-,35-/m1/s1
• InChIKey: NFWDYHKJRBSYPQ-NLAFLTPXSA-N
• XLogP: 3.24
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 129180145) is (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C.

What is the InChIKey of (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is NFWDYHKJRBSYPQ-NLAFLTPXSA-N. The full InChI is InChI=1S/C38H65N5O7/c1-13-24(4)33(42(10)38(48)27(7)40-37(47)32(23(2)3)41(8)9)30(49-11)22-31(44)43-21-17-20-29(43)35(50-12)25(5)36(46)39-26(6)34(45)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-35,45H,13,17,20-22H2,1-12H3,(H,39,46)(H,40,47)/t24?,25-,26-,27+,29+,30-,32+,33+,34-,35-/m1/s1.

What are the key properties of (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 703.97 g/mol, XLogP of 3.24, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 129180145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).