tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate

C38H53ClN8O5 — CID 146345202

About tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate

tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate (PubChem CID 146345202) has the molecular formula C38H53ClN8O5 and a molecular weight of 737.35 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate
• PubChem CID: 146345202
• Molecular Formula: C38H53ClN8O5
• Molecular Weight: 737.35 g/mol
• Exact Mass: 736.38
• IUPAC Name: tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C38H53ClN8O5/c1-38(2,3)52-34(49)23-40-18-8-9-19-41-33(48)24-47(37(50)51-25-27-10-6-5-7-11-27)29-16-14-28(15-17-29)44-36-42-22-31(39)35(45-36)30-21-43-46(4)32(30)20-26-12-13-26/h5-7,10-11,21-22,26,28-29,40H,8-9,12-20,23-25H2,1-4H3,(H,41,48)(H,42,44,45)
• InChIKey: IVOJSCUHFKYFRF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 152.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.35
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate?

The IUPAC name of tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate (CID 146345202) is tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate?

The canonical SMILES for tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate?

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

What are the key properties of tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate?

tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate has a molecular weight of 737.35 g/mol, XLogP of 5.67, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-phenylmethoxycarbonylamino]acetyl]amino]butylamino]acetate is sourced from PubChem (CID 146345202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).