[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C38H53ClN8O5 — CID 153449902

About [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 153449902) has the molecular formula C38H53ClN8O5 and a molecular weight of 737.35 g/mol. Its IUPAC name is [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 153449902
• Molecular Formula: C38H53ClN8O5
• Molecular Weight: 737.35 g/mol
• Exact Mass: 736.38
• IUPAC Name: [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(Cc4ccccc4)C(=O)OCC(=O)NCCCCCNC(=O)OC(C)(C)C)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C38H53ClN8O5/c1-38(2,3)52-36(49)41-20-10-6-9-19-40-33(48)25-51-37(50)47(24-27-11-7-5-8-12-27)29-17-15-28(16-18-29)44-35-42-23-31(39)34(45-35)30-22-43-46(4)32(30)21-26-13-14-26/h5,7-8,11-12,22-23,26,28-29H,6,9-10,13-21,24-25H2,1-4H3,(H,40,48)(H,41,49)(H,42,44,45)
• InChIKey: AUJKSSNORFLGKC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 152.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.35
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 153449902) is [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(Cc4ccccc4)C(=O)OCC(=O)NCCCCCNC(=O)OC(C)(C)C)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is AUJKSSNORFLGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53ClN8O5/c1-38(2,3)52-36(49)41-20-10-6-9-19-40-33(48)25-51-37(50)47(24-27-11-7-5-8-12-27)29-17-15-28(16-18-29)44-35-42-23-31(39)34(45-35)30-22-43-46(4)32(30)21-26-13-14-26/h5,7-8,11-12,22-23,26,28-29H,6,9-10,13-21,24-25H2,1-4H3,(H,40,48)(H,41,49)(H,42,44,45).

What are the key properties of [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 737.35 g/mol, XLogP of 6.66, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153449902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).