2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C42H58N8O8 — CID 142110000

About 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 142110000) has the molecular formula C42H58N8O8 and a molecular weight of 802.97 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 142110000
• Molecular Formula: C42H58N8O8
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.44
• IUPAC Name: 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: C=C(NCC(=O)N[C@H](C(N)=O)c1ccccc1)C(=O)C(CCC)NC(=O)[C@@H]1CC(NC(=O)Nc2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1
• InChI: InChI=1S/C42H58N8O8/c1-5-15-32(37(52)27(4)44-23-34(51)48-35(38(43)53)28-16-9-6-10-17-28)47-39(54)33-22-31(46-41(56)45-30-20-13-8-14-21-30)24-50(33)40(55)36(29-18-11-7-12-19-29)49-42(57)58-25-26(2)3/h6,8-10,13-14,16-17,20-21,26,29,31-33,35-36,44H,4-5,7,11-12,15,18-19,22-25H2,1-3H3,(H2,43,53)(H,47,54)(H,48,51)(H,49,57)(H2,45,46,56)/t31?,32?,33-,35-,36-/m0/s1
• InChIKey: GQXYPWHXVDGKLQ-XNFAZICRSA-N
• XLogP: 3.41
• TPSA: 230.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 142110000) is 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is C=C(NCC(=O)N[C@H](C(N)=O)c1ccccc1)C(=O)C(CCC)NC(=O)[C@@H]1CC(NC(=O)Nc2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1.

What is the InChIKey of 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is GQXYPWHXVDGKLQ-XNFAZICRSA-N. The full InChI is InChI=1S/C42H58N8O8/c1-5-15-32(37(52)27(4)44-23-34(51)48-35(38(43)53)28-16-9-6-10-17-28)47-39(54)33-22-31(46-41(56)45-30-20-13-8-14-21-30)24-50(33)40(55)36(29-18-11-7-12-19-29)49-42(57)58-25-26(2)3/h6,8-10,13-14,16-17,20-21,26,29,31-33,35-36,44H,4-5,7,11-12,15,18-19,22-25H2,1-3H3,(H2,43,53)(H,47,54)(H,48,51)(H,49,57)(H2,45,46,56)/t31?,32?,33-,35-,36-/m0/s1.

What are the key properties of 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 802.97 g/mol, XLogP of 3.41, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-2-[(2S)-2-[[2-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-oxohept-1-en-4-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 142110000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).