[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C25H30ClN3O6 — CID 24979323

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H30ClN3O6/c1-4-17(2)23(28-25(33)35-15-18-10-6-5-7-11-18)24(32)34-16-22(31)29(3)14-21(30)27-20-13-9-8-12-19(20)26/h5-13,17,23H,4,14-16H2,1-3H3,(H,27,30)(H,28,33)/t17-,23-/m0/s1
InChIKeyNOIMLFJDHBBZHO-SBUREZEXSA-N
MW503.98 g/mol
LogP3.62
Rot. Bonds11

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 24979323) has the molecular formula C25H30ClN3O6 and a molecular weight of 503.98 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID24979323
Molecular FormulaC25H30ClN3O6
Molecular Weight503.98 g/mol
Exact Mass503.18
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H30ClN3O6/c1-4-17(2)23(28-25(33)35-15-18-10-6-5-7-11-18)24(32)34-16-22(31)29(3)14-21(30)27-20-13-9-8-12-19(20)26/h5-13,17,23H,4,14-16H2,1-3H3,(H,27,30)(H,28,33)/t17-,23-/m0/s1
InChIKeyNOIMLFJDHBBZHO-SBUREZEXSA-N
XLogP3.62
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 24979323) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is NOIMLFJDHBBZHO-SBUREZEXSA-N. The full InChI is InChI=1S/C25H30ClN3O6/c1-4-17(2)23(28-25(33)35-15-18-10-6-5-7-11-18)24(32)34-16-22(31)29(3)14-21(30)27-20-13-9-8-12-19(20)26/h5-13,17,23H,4,14-16H2,1-3H3,(H,27,30)(H,28,33)/t17-,23-/m0/s1.
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 503.98 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 24979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).