[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate

C52H66N12O10 — CID 159676812

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1ncc2cccc(COC(=O)N3CCCC3C(N)=O)n12.CN(CC(N)=O)C(=O)OCc1cccc2cnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C27H34N6O5.C25H32N6O5/c1-27(2,29)25(35)31-21(17-37-15-18-8-4-3-5-9-18)24-30-14-19-10-6-11-20(33(19)24)16-38-26(36)32-13-7-12-22(32)23(28)34;1-25(2,27)23(33)29-20(16-35-14-17-8-5-4-6-9-17)22-28-12-18-10-7-11-19(31(18)22)15-36-24(34)30(3)13-21(26)32/h3-6,8-11,14,21-22H,7,12-13,15-17,29H2,1-2H3,(H2,28,34)(H,31,35);4-12,20H,13-16,27H2,1-3H3,(H2,26,32)(H,29,33)/t21-,22?;20-/m11/s1
InChIKeyMURVJZIEKXTQDW-PMTLCOGXSA-N
MW1019.17 g/mol
LogP3.53
Rot. Bonds21

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate (PubChem CID 159676812) has the molecular formula C52H66N12O10 and a molecular weight of 1019.17 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate
PubChem CID159676812
Molecular FormulaC52H66N12O10
Molecular Weight1019.17 g/mol
Exact Mass1018.50
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1ncc2cccc(COC(=O)N3CCCC3C(N)=O)n12.CN(CC(N)=O)C(=O)OCc1cccc2cnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C27H34N6O5.C25H32N6O5/c1-27(2,29)25(35)31-21(17-37-15-18-8-4-3-5-9-18)24-30-14-19-10-6-11-20(33(19)24)16-38-26(36)32-13-7-12-22(32)23(28)34;1-25(2,27)23(33)29-20(16-35-14-17-8-5-4-6-9-17)22-28-12-18-10-7-11-19(31(18)22)15-36-24(34)30(3)13-21(26)32/h3-6,8-11,14,21-22H,7,12-13,15-17,29H2,1-2H3,(H2,28,34)(H,31,35);4-12,20H,13-16,27H2,1-3H3,(H2,26,32)(H,29,33)/t21-,22?;20-/m11/s1
InChIKeyMURVJZIEKXTQDW-PMTLCOGXSA-N
XLogP3.53
TPSA308.56 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.17
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365
Cbz-His-Phe-Ser(Bn)-Trp-D-Ala-NH2
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Cbz-His-D-Phe-Ser(Bn)-Trp-D-Ala-NH2
CID 10748196
[(R)-1-((R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-3-phenyl-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44302955
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-3-carbamoyl-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303010
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-cyclohexyl-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303417
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 73351841
[(R)-1-(5-Amino-1-{(R)-2-benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-pentylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303044
1H-Imidazo(1,2-a)pyridin-4-ium, 1,1'-hexamethylenebis(3-(hydroxymethyl)-2-phenyl-, diperchlorate, diacetate (ester)
CID 13320773
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 46227862
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 46227872
benzyl (2S)-2-[[2-[[2-chloro-9-(oxan-2-yl)purin-6-yl]-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 52946250

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate (CID 159676812) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1ncc2cccc(COC(=O)N3CCCC3C(N)=O)n12.CN(CC(N)=O)C(=O)OCc1cccc2cnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate?
The InChIKey is MURVJZIEKXTQDW-PMTLCOGXSA-N. The full InChI is InChI=1S/C27H34N6O5.C25H32N6O5/c1-27(2,29)25(35)31-21(17-37-15-18-8-4-3-5-9-18)24-30-14-19-10-6-11-20(33(19)24)16-38-26(36)32-13-7-12-22(32)23(28)34;1-25(2,27)23(33)29-20(16-35-14-17-8-5-4-6-9-17)22-28-12-18-10-7-11-19(31(18)22)15-36-24(34)30(3)13-21(26)32/h3-6,8-11,14,21-22H,7,12-13,15-17,29H2,1-2H3,(H2,28,34)(H,31,35);4-12,20H,13-16,27H2,1-3H3,(H2,26,32)(H,29,33)/t21-,22?;20-/m11/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate has a molecular weight of 1019.17 g/mol, XLogP of 3.53, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 159676812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).