tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate

C27H33N7O5 — CID 166798922

IUPACtert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate
SMILESCCC(=O)c1cnc(NC(=O)[C@@H]2C[C@H]2NC(=O)OC(C)(C)C)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C27H33N7O5/c1-7-21(35)17-13-28-22(32-25(36)16-11-19(16)31-26(37)39-27(2,3)4)12-20(17)30-18-10-8-9-15(23(18)38-6)24-29-14-34(5)33-24/h8-10,12-14,16,19H,7,11H2,1-6H3,(H,31,37)(H2,28,30,32,36)/t16-,19-/m1/s1
InChIKeyIEAFDEVAVMDJGW-VQIMIIECSA-N
MW535.61 g/mol
LogP4.07
Rot. Bonds9

About tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate

tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate (PubChem CID 166798922) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate
PubChem CID166798922
Molecular FormulaC27H33N7O5
Molecular Weight535.61 g/mol
Exact Mass535.25
IUPAC Nametert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate
SMILESCCC(=O)c1cnc(NC(=O)[C@@H]2C[C@H]2NC(=O)OC(C)(C)C)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C27H33N7O5/c1-7-21(35)17-13-28-22(32-25(36)16-11-19(16)31-26(37)39-27(2,3)4)12-20(17)30-18-10-8-9-15(23(18)38-6)24-29-14-34(5)33-24/h8-10,12-14,16,19H,7,11H2,1-6H3,(H,31,37)(H2,28,30,32,36)/t16-,19-/m1/s1
InChIKeyIEAFDEVAVMDJGW-VQIMIIECSA-N
XLogP4.07
TPSA149.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate (CID 166798922) is tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate is CCC(=O)c1cnc(NC(=O)[C@@H]2C[C@H]2NC(=O)OC(C)(C)C)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate?
The InChIKey is IEAFDEVAVMDJGW-VQIMIIECSA-N. The full InChI is InChI=1S/C27H33N7O5/c1-7-21(35)17-13-28-22(32-25(36)16-11-19(16)31-26(37)39-27(2,3)4)12-20(17)30-18-10-8-9-15(23(18)38-6)24-29-14-34(5)33-24/h8-10,12-14,16,19H,7,11H2,1-6H3,(H,31,37)(H2,28,30,32,36)/t16-,19-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate?
tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate has a molecular weight of 535.61 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 166798922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).