(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid

C29H36N6O5 — CID 21083558

IUPAC(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC1CC2CCC(C1)N2c1cccc(NC2=NCCCN2)c1
InChIInChI=1S/C29H36N6O5/c36-26(17-25(27(37)38)34-29(39)40-18-19-6-2-1-3-7-19)32-21-15-23-10-11-24(16-21)35(23)22-9-4-8-20(14-22)33-28-30-12-5-13-31-28/h1-4,6-9,14,21,23-25H,5,10-13,15-18H2,(H,32,36)(H,34,39)(H,37,38)(H2,30,31,33)/t21?,23?,24?,25-/m0/s1
InChIKeyWZSSUYAUSXJATF-QWQZLFKVSA-N
MW548.64 g/mol
LogP2.83
Rot. Bonds9

About (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid

(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid (PubChem CID 21083558) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid
PubChem CID21083558
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC1CC2CCC(C1)N2c1cccc(NC2=NCCCN2)c1
InChIInChI=1S/C29H36N6O5/c36-26(17-25(27(37)38)34-29(39)40-18-19-6-2-1-3-7-19)32-21-15-23-10-11-24(16-21)35(23)22-9-4-8-20(14-22)33-28-30-12-5-13-31-28/h1-4,6-9,14,21,23-25H,5,10-13,15-18H2,(H,32,36)(H,34,39)(H,37,38)(H2,30,31,33)/t21?,23?,24?,25-/m0/s1
InChIKeyWZSSUYAUSXJATF-QWQZLFKVSA-N
XLogP2.83
TPSA144.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid
CID 58801080
(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 90819488
5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10145039
3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10300937
4-[[(4E)-4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-9,10-dimethoxy-2,3,3a,5,6,10b-hexahydro-1H-benzo[e]azulen-8-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 10995633
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 69490671
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid?
The IUPAC name of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid (CID 21083558) is (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid?
The canonical SMILES for (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid is O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC1CC2CCC(C1)N2c1cccc(NC2=NCCCN2)c1.
What is the InChIKey of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid?
The InChIKey is WZSSUYAUSXJATF-QWQZLFKVSA-N. The full InChI is InChI=1S/C29H36N6O5/c36-26(17-25(27(37)38)34-29(39)40-18-19-6-2-1-3-7-19)32-21-15-23-10-11-24(16-21)35(23)22-9-4-8-20(14-22)33-28-30-12-5-13-31-28/h1-4,6-9,14,21,23-25H,5,10-13,15-18H2,(H,32,36)(H,34,39)(H,37,38)(H2,30,31,33)/t21?,23?,24?,25-/m0/s1.
What are the key properties of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid?
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid has a molecular weight of 548.64 g/mol, XLogP of 2.83, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid is sourced from PubChem (CID 21083558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).