tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

C30H37ClN4O5 — CID 18063092

About tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063092) has the molecular formula C30H37ClN4O5 and a molecular weight of 569.10 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063092
• Molecular Formula: C30H37ClN4O5
• Molecular Weight: 569.10 g/mol
• Exact Mass: 568.25
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H37ClN4O5/c1-8-20-13-9-10-14-21(20)26(27(37)34-25-19(4)12-11-15-22(25)31)35(18(2)3)28(38)23(16-17-24(32)36)33-29(39)40-30(5,6)7/h1,9-15,18,23,26H,16-17H2,2-7H3,(H2,32,36)(H,33,39)(H,34,37)
• InChIKey: CCFLZRIMBAOOPU-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.10
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18063092) is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is CCFLZRIMBAOOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O5/c1-8-20-13-9-10-14-21(20)26(27(37)34-25-19(4)12-11-15-22(25)31)35(18(2)3)28(38)23(16-17-24(32)36)33-29(39)40-30(5,6)7/h1,9-15,18,23,26H,16-17H2,2-7H3,(H2,32,36)(H,33,39)(H,34,37).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 569.10 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).