tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate

C45H83N7O12 — CID 59664495

About tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate

tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 59664495) has the molecular formula C45H83N7O12 and a molecular weight of 914.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate
• PubChem CID: 59664495
• Molecular Formula: C45H83N7O12
• Molecular Weight: 914.20 g/mol
• Exact Mass: 913.61
• IUPAC Name: tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate
• SMILES: CCC(NC(=O)CNC(=O)CNC(=O)CC[C@@H](C(=O)OC(C)(C)C)N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(C)(C)C)C(=O)NC
• InChI: InChI=1S/C45H83N7O12/c1-18-31(39(59)46-17)49-35(55)26-48-34(54)25-47-33(53)20-19-32(40(60)64-45(14,15)16)52(24-22-51(30-41(2,3)4)29-38(58)63-44(11,12)13)23-21-50(27-36(56)61-42(5,6)7)28-37(57)62-43(8,9)10/h31-32H,18-30H2,1-17H3,(H,46,59)(H,47,53)(H,48,54)(H,49,55)/t31?,32-/m0/s1
• InChIKey: RJSLBKNCVHYRTG-JYUUXGOASA-N
• XLogP: 2.33
• TPSA: 231.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.20
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate (CID 59664495) is tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate is CCC(NC(=O)CNC(=O)CNC(=O)CC[C@@H](C(=O)OC(C)(C)C)N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(C)(C)C)C(=O)NC.

What is the InChIKey of tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The InChIKey is RJSLBKNCVHYRTG-JYUUXGOASA-N. The full InChI is InChI=1S/C45H83N7O12/c1-18-31(39(59)46-17)49-35(55)26-48-34(54)25-47-33(53)20-19-32(40(60)64-45(14,15)16)52(24-22-51(30-41(2,3)4)29-38(58)63-44(11,12)13)23-21-50(27-36(56)61-42(5,6)7)28-37(57)62-43(8,9)10/h31-32H,18-30H2,1-17H3,(H,46,59)(H,47,53)(H,48,54)(H,49,55)/t31?,32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 914.20 g/mol, XLogP of 2.33, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[[2-[[2-[[1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 59664495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).