(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C40H70N6O5 — CID 142857144

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 142857144) has the molecular formula C40H70N6O5 and a molecular weight of 715.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 142857144
• Molecular Formula: C40H70N6O5
• Molecular Weight: 715.04 g/mol
• Exact Mass: 714.54
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(NC)cc1)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H70N6O5/c1-14-27(6)36(45(12)40(50)34(25(2)3)43-39(49)35(26(4)5)44(10)11)28(7)24-33(47)46-23-15-16-32(46)37(51-13)29(8)38(48)42-22-21-30-17-19-31(41-9)20-18-30/h17-20,25-29,32,34-37,41H,14-16,21-24H2,1-13H3,(H,42,48)(H,43,49)/t27-,28+,29+,32-,34-,35-,36-,37+/m0/s1
• InChIKey: SRXLRNKMBPXOPA-DMQRTGIMSA-N
• XLogP: 4.66
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 142857144) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(NC)cc1)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,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is SRXLRNKMBPXOPA-DMQRTGIMSA-N. The full InChI is InChI=1S/C40H70N6O5/c1-14-27(6)36(45(12)40(50)34(25(2)3)43-39(49)35(26(4)5)44(10)11)28(7)24-33(47)46-23-15-16-32(46)37(51-13)29(8)38(48)42-22-21-30-17-19-31(41-9)20-18-30/h17-20,25-29,32,34-37,41H,14-16,21-24H2,1-13H3,(H,42,48)(H,43,49)/t27-,28+,29+,32-,34-,35-,36-,37+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 715.04 g/mol, XLogP of 4.66, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 142857144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).