(2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide

C32H45FN8O4 — CID 118202404

IUPAC(2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide
SMILESC=CCN(N)CC(=O)N[C@@H](Cc1ccc(O)cc1F)C(=O)N(CCC=O)Cc1cccc(N2CC(N3CCN(CC)CC3)C2)n1
InChIInChI=1S/C32H45FN8O4/c1-3-11-41(34)23-31(44)36-29(18-24-9-10-27(43)19-28(24)33)32(45)39(12-6-17-42)20-25-7-5-8-30(35-25)40-21-26(22-40)38-15-13-37(4-2)14-16-38/h3,5,7-10,17,19,26,29,43H,1,4,6,11-16,18,20-23,34H2,2H3,(H,36,44)/t29-/m0/s1
InChIKeyIZVKVLIVAWEFCE-LJAQVGFWSA-N
MW624.76 g/mol
LogP0.76
Rot. Bonds16

About (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide

(2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide (PubChem CID 118202404) has the molecular formula C32H45FN8O4 and a molecular weight of 624.76 g/mol. Its IUPAC name is (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide
PubChem CID118202404
Molecular FormulaC32H45FN8O4
Molecular Weight624.76 g/mol
Exact Mass624.35
IUPAC Name(2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide
SMILESC=CCN(N)CC(=O)N[C@@H](Cc1ccc(O)cc1F)C(=O)N(CCC=O)Cc1cccc(N2CC(N3CCN(CC)CC3)C2)n1
InChIInChI=1S/C32H45FN8O4/c1-3-11-41(34)23-31(44)36-29(18-24-9-10-27(43)19-28(24)33)32(45)39(12-6-17-42)20-25-7-5-8-30(35-25)40-21-26(22-40)38-15-13-37(4-2)14-16-38/h3,5,7-10,17,19,26,29,43H,1,4,6,11-16,18,20-23,34H2,2H3,(H,36,44)/t29-/m0/s1
InChIKeyIZVKVLIVAWEFCE-LJAQVGFWSA-N
XLogP0.76
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide?
The IUPAC name of (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide (CID 118202404) is (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide is C=CCN(N)CC(=O)N[C@@H](Cc1ccc(O)cc1F)C(=O)N(CCC=O)Cc1cccc(N2CC(N3CCN(CC)CC3)C2)n1.
What is the InChIKey of (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide?
The InChIKey is IZVKVLIVAWEFCE-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H45FN8O4/c1-3-11-41(34)23-31(44)36-29(18-24-9-10-27(43)19-28(24)33)32(45)39(12-6-17-42)20-25-7-5-8-30(35-25)40-21-26(22-40)38-15-13-37(4-2)14-16-38/h3,5,7-10,17,19,26,29,43H,1,4,6,11-16,18,20-23,34H2,2H3,(H,36,44)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide?
(2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide has a molecular weight of 624.76 g/mol, XLogP of 0.76, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[amino(prop-2-enyl)amino]acetyl]amino]-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-hydroxyphenyl)-N-(3-oxopropyl)propanamide is sourced from PubChem (CID 118202404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).