N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C34H49FN6O5 — CID 155024994

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2conc2C(C)C)c(F)c1
InChIInChI=1S/C34H49FN6O5/c1-6-29(43)37-31(34(45)40-17-15-39(5)16-18-40)23(4)25-13-14-27(26(35)19-25)36-33(44)32(24-11-9-7-8-10-12-24)41(21-42)28-20-46-38-30(28)22(2)3/h13-14,19-24,31-32H,6-12,15-18H2,1-5H3,(H,36,44)(H,37,43)/t23-,31+,32-/m0/s1
InChIKeyPETHKYYWAVVINA-IKZDWWSZSA-N
MW640.80 g/mol
LogP4.65
Rot. Bonds12

About N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 155024994) has the molecular formula C34H49FN6O5 and a molecular weight of 640.80 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID155024994
Molecular FormulaC34H49FN6O5
Molecular Weight640.80 g/mol
Exact Mass640.37
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2conc2C(C)C)c(F)c1
InChIInChI=1S/C34H49FN6O5/c1-6-29(43)37-31(34(45)40-17-15-39(5)16-18-40)23(4)25-13-14-27(26(35)19-25)36-33(44)32(24-11-9-7-8-10-12-24)41(21-42)28-20-46-38-30(28)22(2)3/h13-14,19-24,31-32H,6-12,15-18H2,1-5H3,(H,36,44)(H,37,43)/t23-,31+,32-/m0/s1
InChIKeyPETHKYYWAVVINA-IKZDWWSZSA-N
XLogP4.65
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 155024994) is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2conc2C(C)C)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is PETHKYYWAVVINA-IKZDWWSZSA-N. The full InChI is InChI=1S/C34H49FN6O5/c1-6-29(43)37-31(34(45)40-17-15-39(5)16-18-40)23(4)25-13-14-27(26(35)19-25)36-33(44)32(24-11-9-7-8-10-12-24)41(21-42)28-20-46-38-30(28)22(2)3/h13-14,19-24,31-32H,6-12,15-18H2,1-5H3,(H,36,44)(H,37,43)/t23-,31+,32-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 640.80 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155024994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).