tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate

C46H63N7O11S2 — CID 101389308

About tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 101389308) has the molecular formula C46H63N7O11S2 and a molecular weight of 954.18 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
• PubChem CID: 101389308
• Molecular Formula: C46H63N7O11S2
• Molecular Weight: 954.18 g/mol
• Exact Mass: 953.40
• IUPAC Name: tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)CCC(C)(C#N)SC(=S)c1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NCCO
• InChI: InChI=1S/C46H63N7O11S2/c1-44(2,3)63-38(58)20-18-32(51-36(56)27-49-35(55)22-23-46(7,29-47)66-43(65)31-16-12-9-13-17-31)41(61)50-28-37(57)52-34(26-30-14-10-8-11-15-30)42(62)53-33(40(60)48-24-25-54)19-21-39(59)64-45(4,5)6/h8-17,32-34,54H,18-28H2,1-7H3,(H,48,60)(H,49,55)(H,50,61)(H,51,56)(H,52,57)(H,53,62)/t32-,33-,34-,46?/m0/s1
• InChIKey: CKKHBOCVACDABG-DCXXICJGSA-N
• XLogP: 2.44
• TPSA: 271.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.18
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate (CID 101389308) is tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)CCC(C)(C#N)SC(=S)c1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NCCO.

What is the InChIKey of tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The InChIKey is CKKHBOCVACDABG-DCXXICJGSA-N. The full InChI is InChI=1S/C46H63N7O11S2/c1-44(2,3)63-38(58)20-18-32(51-36(56)27-49-35(55)22-23-46(7,29-47)66-43(65)31-16-12-9-13-17-31)41(61)50-28-37(57)52-34(26-30-14-10-8-11-15-30)42(62)53-33(40(60)48-24-25-54)19-21-39(59)64-45(4,5)6/h8-17,32-34,54H,18-28H2,1-7H3,(H,48,60)(H,49,55)(H,50,61)(H,51,56)(H,52,57)(H,53,62)/t32-,33-,34-,46?/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 954.18 g/mol, XLogP of 2.44, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 101389308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).