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

C40H71N5O8 — CID 163803093

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

(2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 163803093) has the molecular formula C40H71N5O8 and a molecular weight of 750.04 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 163803093
• Molecular Formula: C40H71N5O8
• Molecular Weight: 750.04 g/mol
• Exact Mass: 749.53
• IUPAC Name: (2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• SMILES: CCC(C)[C@@H](C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(O)O)OC)N(C)C(O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H71N5O8/c1-13-26(6)35(44(10)39(49)33(24(2)3)42-38(48)34(25(4)5)43(8)9)31(52-11)23-32(46)45-21-17-20-30(45)36(53-12)27(7)37(47)41-29(40(50)51)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36,39-40,49-51H,13,17,20-23H2,1-12H3,(H,41,47)(H,42,48)/t26?,27?,29-,30?,31?,33-,34-,35-,36?,39?/m0/s1
• InChIKey: NGRIQHZKULFYCV-SURDCMPLSA-N
• XLogP: 2.46
• TPSA: 164.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.04
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 163803093) is (2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is CCC(C)[C@@H](C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(O)O)OC)N(C)C(O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

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

The InChIKey is NGRIQHZKULFYCV-SURDCMPLSA-N. The full InChI is InChI=1S/C40H71N5O8/c1-13-26(6)35(44(10)39(49)33(24(2)3)42-38(48)34(25(4)5)43(8)9)31(52-11)23-32(46)45-21-17-20-30(45)36(53-12)27(7)37(47)41-29(40(50)51)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36,39-40,49-51H,13,17,20-23H2,1-12H3,(H,41,47)(H,42,48)/t26?,27?,29-,30?,31?,33-,34-,35-,36?,39?/m0/s1.

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

(2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 750.04 g/mol, XLogP of 2.46, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(4S)-1-[2-[3-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-hydroxy-3-methylbutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 163803093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).