(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride

C40H70ClN5O6S — CID 24782494

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride (PubChem CID 24782494) has the molecular formula C40H70ClN5O6S and a molecular weight of 784.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride
• PubChem CID: 24782494
• Molecular Formula: C40H70ClN5O6S
• Molecular Weight: 784.55 g/mol
• Exact Mass: 783.47
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride
• SMILES: CC[C@@H](C)[C@H](C(CC(=O)N1CCCC1[C@H](SC)[C@@H](C)C(=O)N(C)CCc1cccc(O)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.Cl
• InChI: InChI=1S/C40H69N5O6S.ClH/c1-14-27(6)36(44(11)40(50)34(25(2)3)41-38(48)35(26(4)5)42(8)9)32(51-12)24-33(47)45-21-16-19-31(45)37(52-13)28(7)39(49)43(10)22-20-29-17-15-18-30(46)23-29;/h15,17-18,23,25-28,31-32,34-37,46H,14,16,19-22,24H2,1-13H3,(H,41,48);1H/t27-,28-,31?,32?,34+,35+,36-,37-;/m1./s1
• InChIKey: SEJYIPBAVODPIF-HEQVHFCSSA-N
• XLogP: 5.18
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride (CID 24782494) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride.

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

The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride is CC[C@@H](C)[C@H](C(CC(=O)N1CCCC1[C@H](SC)[C@@H](C)C(=O)N(C)CCc1cccc(O)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.Cl.

What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride?

The InChIKey is SEJYIPBAVODPIF-HEQVHFCSSA-N. The full InChI is InChI=1S/C40H69N5O6S.ClH/c1-14-27(6)36(44(11)40(50)34(25(2)3)41-38(48)35(26(4)5)42(8)9)32(51-12)24-33(47)45-21-16-19-31(45)37(52-13)28(7)39(49)43(10)22-20-29-17-15-18-30(46)23-29;/h15,17-18,23,25-28,31-32,34-37,46H,14,16,19-22,24H2,1-13H3,(H,41,48);1H/t27-,28-,31?,32?,34+,35+,36-,37-;/m1./s1.

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

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride has a molecular weight of 784.55 g/mol, XLogP of 5.18, 20 rotatable bonds, 2 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-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 24782494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).