N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide

C27H30FN7O3 — CID 122460480

IUPACN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESO=C1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CCN1
InChIInChI=1S/C27H30FN7O3/c28-20-7-3-18(4-8-20)22-16-24(22)29-11-1-2-23(27(38)34-14-12-30-25(36)17-34)32-26(37)19-5-9-21(10-6-19)35-15-13-31-33-35/h3-10,13,15,22-24,29H,1-2,11-12,14,16-17H2,(H,30,36)(H,32,37)/t22-,23-,24+/m0/s1
InChIKeyITJLDERHNAQWSW-KMDXXIMOSA-N
MW519.58 g/mol
LogP1.39
Rot. Bonds10

About N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460480) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide
PubChem CID122460480
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESO=C1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CCN1
InChIInChI=1S/C27H30FN7O3/c28-20-7-3-18(4-8-20)22-16-24(22)29-11-1-2-23(27(38)34-14-12-30-25(36)17-34)32-26(37)19-5-9-21(10-6-19)35-15-13-31-33-35/h3-10,13,15,22-24,29H,1-2,11-12,14,16-17H2,(H,30,36)(H,32,37)/t22-,23-,24+/m0/s1
InChIKeyITJLDERHNAQWSW-KMDXXIMOSA-N
XLogP1.39
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460480) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide is O=C1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CCN1.
What is the InChIKey of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
The InChIKey is ITJLDERHNAQWSW-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H30FN7O3/c28-20-7-3-18(4-8-20)22-16-24(22)29-11-1-2-23(27(38)34-14-12-30-25(36)17-34)32-26(37)19-5-9-21(10-6-19)35-15-13-31-33-35/h3-10,13,15,22-24,29H,1-2,11-12,14,16-17H2,(H,30,36)(H,32,37)/t22-,23-,24+/m0/s1.
What are the key properties of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 519.58 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).