N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide

C35H60N6O6S — CID 143138675

About N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide

N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide (PubChem CID 143138675) has the molecular formula C35H60N6O6S and a molecular weight of 692.97 g/mol. Its IUPAC name is N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide
• PubChem CID: 143138675
• Molecular Formula: C35H60N6O6S
• Molecular Weight: 692.97 g/mol
• Exact Mass: 692.43
• IUPAC Name: N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide
• SMILES: CCC[C@H](NC(=O)C(NC(=O)c1ccc(S(C)=O)cc1)[C@@H](C)CC)C(=O)NC(CN[C@@H](C)C(=O)NC(C(=O)NCC)C(C)C)CC(C)C
• InChI: InChI=1S/C35H60N6O6S/c1-11-14-28(39-35(46)30(23(8)12-2)41-32(43)25-15-17-27(18-16-25)48(10)47)33(44)38-26(19-21(4)5)20-37-24(9)31(42)40-29(22(6)7)34(45)36-13-3/h15-18,21-24,26,28-30,37H,11-14,19-20H2,1-10H3,(H,36,45)(H,38,44)(H,39,46)(H,40,42)(H,41,43)/t23-,24-,26?,28-,29?,30?,48?/m0/s1
• InChIKey: WVKQKTITBICRGH-CPQVHJPISA-N
• XLogP: 2.64
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.97
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide?

The IUPAC name of N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide (CID 143138675) is N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide.

What is the SMILES notation for N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide?

The canonical SMILES for N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide is CCC[C@H](NC(=O)C(NC(=O)c1ccc(S(C)=O)cc1)[C@@H](C)CC)C(=O)NC(CN[C@@H](C)C(=O)NC(C(=O)NCC)C(C)C)CC(C)C.

What is the InChIKey of N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide?

The InChIKey is WVKQKTITBICRGH-CPQVHJPISA-N. The full InChI is InChI=1S/C35H60N6O6S/c1-11-14-28(39-35(46)30(23(8)12-2)41-32(43)25-15-17-27(18-16-25)48(10)47)33(44)38-26(19-21(4)5)20-37-24(9)31(42)40-29(22(6)7)34(45)36-13-3/h15-18,21-24,26,28-30,37H,11-14,19-20H2,1-10H3,(H,36,45)(H,38,44)(H,39,46)(H,40,42)(H,41,43)/t23-,24-,26?,28-,29?,30?,48?/m0/s1.

What are the key properties of N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide?

N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide has a molecular weight of 692.97 g/mol, XLogP of 2.64, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide is sourced from PubChem (CID 143138675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).