(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C41H73N5O7 — CID 144663656

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 144663656) has the molecular formula C41H73N5O7 and a molecular weight of 748.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 144663656
• Molecular Formula: C41H73N5O7
• Molecular Weight: 748.06 g/mol
• Exact Mass: 747.55
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1C[C@@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)CC1=CC=C(C)CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C41H73N5O7/c1-15-27(7)37(45(12)41(51)35(24(2)3)43-40(50)36(25(4)5)44(10)11)33(52-13)22-34(48)46-23-31(47)21-32(46)38(53-14)29(9)39(49)42-28(8)20-30-18-16-26(6)17-19-30/h16,18,24-25,27-29,31-33,35-38,47H,15,17,19-23H2,1-14H3,(H,42,49)(H,43,50)/t27-,28+,29+,31-,32-,33+,35-,36-,37?,38+/m0/s1
• InChIKey: JYJHBYOJFHASGV-YHVKYFQNSA-N
• XLogP: 4.17
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.06
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 144663656) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)C([C@@H](CC(=O)N1C[C@@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)CC1=CC=C(C)CC1)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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is JYJHBYOJFHASGV-YHVKYFQNSA-N. The full InChI is InChI=1S/C41H73N5O7/c1-15-27(7)37(45(12)41(51)35(24(2)3)43-40(50)36(25(4)5)44(10)11)33(52-13)22-34(48)46-23-31(47)21-32(46)38(53-14)29(9)39(49)42-28(8)20-30-18-16-26(6)17-19-30/h16,18,24-25,27-29,31-33,35-38,47H,15,17,19-23H2,1-14H3,(H,42,49)(H,43,50)/t27-,28+,29+,31-,32-,33+,35-,36-,37?,38+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 748.06 g/mol, XLogP of 4.17, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,5S)-1-[(2S,4S)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2R)-1-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 144663656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).