(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid

C27H37N5O5 — CID 44544828

IUPAC(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@H]1COCCCCc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H37N5O5/c1-17(2)23-16-37-12-4-3-5-18-6-8-19(9-7-18)13-21(25(33)30-23)31-27(36)32-22(26(34)35)14-20-10-11-24(28)29-15-20/h6-11,15,17,21-23H,3-5,12-14,16H2,1-2H3,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22+,23-/m1/s1
InChIKeyOAJFUQYROAKCKW-XPWALMASSA-N
MW511.62 g/mol
LogP2.06
Rot. Bonds6

About (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid

(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid (PubChem CID 44544828) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid
PubChem CID44544828
Molecular FormulaC27H37N5O5
Molecular Weight511.62 g/mol
Exact Mass511.28
IUPAC Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@H]1COCCCCc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H37N5O5/c1-17(2)23-16-37-12-4-3-5-18-6-8-19(9-7-18)13-21(25(33)30-23)31-27(36)32-22(26(34)35)14-20-10-11-24(28)29-15-20/h6-11,15,17,21-23H,3-5,12-14,16H2,1-2H3,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22+,23-/m1/s1
InChIKeyOAJFUQYROAKCKW-XPWALMASSA-N
XLogP2.06
TPSA155.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

Frunexian
CID 118291958
(7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10069974
3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
(D-Pyr)-(D-Cys)-Bip-Arg
CID 129012462
(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
CID 122177739
3-[[2-[4-(4-Carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 44307439
(D-Pyr)-(D-Cys)-Bip-Lys
CID 129012463
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(2-methoxy-ethyl)-amide pyridin-2-ylamide
CID 653797
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 3197281
N-(tert-Butylcarbamoyl-p-tolyl-methyl)-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 3205022
(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenylacetyl)amino]butanoic acid
CID 56657710
(2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid
CID 56664974

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid (CID 44544828) is (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid is CC(C)[C@H]1COCCCCc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1.
What is the InChIKey of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid?
The InChIKey is OAJFUQYROAKCKW-XPWALMASSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-17(2)23-16-37-12-4-3-5-18-6-8-19(9-7-18)13-21(25(33)30-23)31-27(36)32-22(26(34)35)14-20-10-11-24(28)29-15-20/h6-11,15,17,21-23H,3-5,12-14,16H2,1-2H3,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22+,23-/m1/s1.
What are the key properties of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid?
(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid has a molecular weight of 511.62 g/mol, XLogP of 2.06, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 44544828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).