(2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide

C42H71N5O8 — CID 134536172

About (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide

(2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide (PubChem CID 134536172) has the molecular formula C42H71N5O8 and a molecular weight of 774.06 g/mol. Its IUPAC name is (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide
• PubChem CID: 134536172
• Molecular Formula: C42H71N5O8
• Molecular Weight: 774.06 g/mol
• Exact Mass: 773.53
• IUPAC Name: (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide
• SMILES: CC[C@H](C)[C@@H](C(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](NC(=O)[C@H](C(C)C)N1CCOCC1)C(C)C
• InChI: InChI=1S/C42H71N5O8/c1-12-28(6)37(45(9)42(52)35(26(2)3)44-41(51)36(27(4)5)46-21-23-55-24-22-46)33(53-10)25-34(48)47-20-16-19-32(47)39(54-11)29(7)40(50)43-30(8)38(49)31-17-14-13-15-18-31/h13-15,17-18,26-30,32-33,35-39,49H,12,16,19-25H2,1-11H3,(H,43,50)(H,44,51)/t28-,29+,30+,32-,33?,35-,36-,37-,38+,39+/m0/s1
• InChIKey: HNQLWFDGDAJKGJ-AOSLRQNCSA-N
• XLogP: 3.64
• TPSA: 149.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.06
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide (CID 134536172) is (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide is CC[C@H](C)[C@@H](C(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](NC(=O)[C@H](C(C)C)N1CCOCC1)C(C)C.

What is the InChIKey of (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide?

The InChIKey is HNQLWFDGDAJKGJ-AOSLRQNCSA-N. The full InChI is InChI=1S/C42H71N5O8/c1-12-28(6)37(45(9)42(52)35(26(2)3)44-41(51)36(27(4)5)46-21-23-55-24-22-46)33(53-10)25-34(48)47-20-16-19-32(47)39(54-11)29(7)40(50)43-30(8)38(49)31-17-14-13-15-18-31/h13-15,17-18,26-30,32-33,35-39,49H,12,16,19-25H2,1-11H3,(H,43,50)(H,44,51)/t28-,29+,30+,32-,33?,35-,36-,37-,38+,39+/m0/s1.

What are the key properties of (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide?

(2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide has a molecular weight of 774.06 g/mol, XLogP of 3.64, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,5S)-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]-N,3-dimethyl-2-[[(2S)-3-methyl-2-morpholin-4-ylbutanoyl]amino]butanamide is sourced from PubChem (CID 134536172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).