tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate

C28H46N6O7 — CID 166149099

About tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate (PubChem CID 166149099) has the molecular formula C28H46N6O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate
• PubChem CID: 166149099
• Molecular Formula: C28H46N6O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.34
• IUPAC Name: tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NC(C#N)CC1CCNC1=O)C(C)(C)C
• InChI: InChI=1S/C28H46N6O7/c1-26(2,3)20(32-24(38)40-27(4,5)6)23(37)34-13-12-33(25(39)41-28(7,8)9)16-19(34)22(36)31-18(15-29)14-17-10-11-30-21(17)35/h17-20H,10-14,16H2,1-9H3,(H,30,35)(H,31,36)(H,32,38)/t17?,18?,19-,20+/m0/s1
• InChIKey: XXODTCZDTZSBPQ-GHBBCFCZSA-N
• XLogP: 1.91
• TPSA: 170.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate (CID 166149099) is tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NC(C#N)CC1CCNC1=O)C(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate?

The InChIKey is XXODTCZDTZSBPQ-GHBBCFCZSA-N. The full InChI is InChI=1S/C28H46N6O7/c1-26(2,3)20(32-24(38)40-27(4,5)6)23(37)34-13-12-33(25(39)41-28(7,8)9)16-19(34)22(36)31-18(15-29)14-17-10-11-30-21(17)35/h17-20H,10-14,16H2,1-9H3,(H,30,35)(H,31,36)(H,32,38)/t17?,18?,19-,20+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate?

tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate has a molecular weight of 578.71 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166149099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).