8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C27H32N6O6 — CID 90671546

IUPAC8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)CC3)nc21
InChIInChI=1S/C27H32N6O6/c1-4-31-15-20(25(36)37)22(34)19-14-28-26(30-23(19)31)33-12-10-32(11-13-33)24(35)21(17(2)3)29-27(38)39-16-18-8-6-5-7-9-18/h5-9,14-15,17,21H,4,10-13,16H2,1-3H3,(H,29,38)(H,36,37)/t21-/m0/s1
InChIKeyHAKZCBUTZNNQPG-NRFANRHFSA-N
MW536.59 g/mol
LogP2.11
Rot. Bonds8

About 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90671546) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90671546
Molecular FormulaC27H32N6O6
Molecular Weight536.59 g/mol
Exact Mass536.24
IUPAC Name8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)CC3)nc21
InChIInChI=1S/C27H32N6O6/c1-4-31-15-20(25(36)37)22(34)19-14-28-26(30-23(19)31)33-12-10-32(11-13-33)24(35)21(17(2)3)29-27(38)39-16-18-8-6-5-7-9-18/h5-9,14-15,17,21H,4,10-13,16H2,1-3H3,(H,29,38)(H,36,37)/t21-/m0/s1
InChIKeyHAKZCBUTZNNQPG-NRFANRHFSA-N
XLogP2.11
TPSA146.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 90671546) is 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HAKZCBUTZNNQPG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N6O6/c1-4-31-15-20(25(36)37)22(34)19-14-28-26(30-23(19)31)33-12-10-32(11-13-33)24(35)21(17(2)3)29-27(38)39-16-18-8-6-5-7-9-18/h5-9,14-15,17,21H,4,10-13,16H2,1-3H3,(H,29,38)(H,36,37)/t21-/m0/s1.
What are the key properties of 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90671546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).