5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C34H49N7O4S — CID 89045400

IUPAC5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC#CC[C@@H](CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)SN(C)C)c1
InChIInChI=1S/C34H49N7O4S/c1-10-15-28(21-36-24(6)31(42)39-30(22(3)4)34(45)35-11-2)38-33(44)27-18-26(19-29(20-27)41(9)46-40(7)8)32(43)37-23(5)25-16-13-12-14-17-25/h1,12-14,16-20,22-24,28,30,36H,11,15,21H2,2-9H3,(H,35,45)(H,37,43)(H,38,44)(H,39,42)/t23-,24+,28+,30+/m1/s1
InChIKeySQJMBSDJGSIXCL-LASNWIGQSA-N
MW651.88 g/mol
LogP3.12
Rot. Bonds17

About 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 89045400) has the molecular formula C34H49N7O4S and a molecular weight of 651.88 g/mol. Its IUPAC name is 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID89045400
Molecular FormulaC34H49N7O4S
Molecular Weight651.88 g/mol
Exact Mass651.36
IUPAC Name5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC#CC[C@@H](CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)SN(C)C)c1
InChIInChI=1S/C34H49N7O4S/c1-10-15-28(21-36-24(6)31(42)39-30(22(3)4)34(45)35-11-2)38-33(44)27-18-26(19-29(20-27)41(9)46-40(7)8)32(43)37-23(5)25-16-13-12-14-17-25/h1,12-14,16-20,22-24,28,30,36H,11,15,21H2,2-9H3,(H,35,45)(H,37,43)(H,38,44)(H,39,42)/t23-,24+,28+,30+/m1/s1
InChIKeySQJMBSDJGSIXCL-LASNWIGQSA-N
XLogP3.12
TPSA134.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.88
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 89045400) is 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C#CC[C@@H](CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)SN(C)C)c1.
What is the InChIKey of 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is SQJMBSDJGSIXCL-LASNWIGQSA-N. The full InChI is InChI=1S/C34H49N7O4S/c1-10-15-28(21-36-24(6)31(42)39-30(22(3)4)34(45)35-11-2)38-33(44)27-18-26(19-29(20-27)41(9)46-40(7)8)32(43)37-23(5)25-16-13-12-14-17-25/h1,12-14,16-20,22-24,28,30,36H,11,15,21H2,2-9H3,(H,35,45)(H,37,43)(H,38,44)(H,39,42)/t23-,24+,28+,30+/m1/s1.
What are the key properties of 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 651.88 g/mol, XLogP of 3.12, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethylaminosulfanyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pent-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 89045400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).