tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C45H64N10O10 — CID 87495008

About tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 87495008) has the molecular formula C45H64N10O10 and a molecular weight of 905.07 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 87495008
• Molecular Formula: C45H64N10O10
• Molecular Weight: 905.07 g/mol
• Exact Mass: 904.48
• IUPAC Name: tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C45H64N10O10/c1-8-16-31(37(57)42(62)48-24-34(56)52-36(43(63)54(6)7)28-19-14-11-15-20-28)50-38(58)29-25-55(44(64)65-45(3,4)5)26-33(29)51-39(59)30(9-2)49-41(61)35(27-17-12-10-13-18-27)53-40(60)32-23-46-21-22-47-32/h11,14-15,19-23,27,29-31,33,35-36H,8-10,12-13,16-18,24-26H2,1-7H3,(H,48,62)(H,49,61)(H,50,58)(H,51,59)(H,52,56)(H,53,60)/t29?,30-,31-,33?,35-,36-/m0/s1
• InChIKey: DQZOIIZJTITBJK-KGOALLNYSA-N
• XLogP: 1.32
• TPSA: 267.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.07
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 87495008) is tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CCC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is DQZOIIZJTITBJK-KGOALLNYSA-N. The full InChI is InChI=1S/C45H64N10O10/c1-8-16-31(37(57)42(62)48-24-34(56)52-36(43(63)54(6)7)28-19-14-11-15-20-28)50-38(58)29-25-55(44(64)65-45(3,4)5)26-33(29)51-39(59)30(9-2)49-41(61)35(27-17-12-10-13-18-27)53-40(60)32-23-46-21-22-47-32/h11,14-15,19-23,27,29-31,33,35-36H,8-10,12-13,16-18,24-26H2,1-7H3,(H,48,62)(H,49,61)(H,50,58)(H,51,59)(H,52,56)(H,53,60)/t29?,30-,31-,33?,35-,36-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 905.07 g/mol, XLogP of 1.32, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87495008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).