(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid

C30H33N5O5 — CID 156562715

IUPAC(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccccc1NC(=O)c1nc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5/c1-6-21(28(37)38)22-13-7-8-14-23(22)32-27(36)25-24-15-10-16-35(24)34-26(33-25)20-12-9-11-19(17-20)18(2)31-29(39)40-30(3,4)5/h7-18,21H,6H2,1-5H3,(H,31,39)(H,32,36)(H,37,38)
InChIKeyUVMRQUJMJWMQNB-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.81
Rot. Bonds8

About (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid

(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid (PubChem CID 156562715) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid
PubChem CID156562715
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccccc1NC(=O)c1nc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5/c1-6-21(28(37)38)22-13-7-8-14-23(22)32-27(36)25-24-15-10-16-35(24)34-26(33-25)20-12-9-11-19(17-20)18(2)31-29(39)40-30(3,4)5/h7-18,21H,6H2,1-5H3,(H,31,39)(H,32,36)(H,37,38)
InChIKeyUVMRQUJMJWMQNB-UHFFFAOYSA-N
XLogP5.81
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid with MolForge

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Related Compounds

2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
CID 139559801
lithium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 167685314
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
CID 123194138
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-2-carboxylate
CID 170622859
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid (CID 156562715) is (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid is CCC(C(=O)O)c1ccccc1NC(=O)c1nc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)nn2cccc12.
What is the InChIKey of (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is UVMRQUJMJWMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-21(28(37)38)22-13-7-8-14-23(22)32-27(36)25-24-15-10-16-35(24)34-26(33-25)20-12-9-11-19(17-20)18(2)31-29(39)40-30(3,4)5/h7-18,21H,6H2,1-5H3,(H,31,39)(H,32,36)(H,37,38).
What are the key properties of (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid?
(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 543.62 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 156562715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).