benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate

C27H29N5O8 — CID 58462484

IUPACbenzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate
SMILESNc1nc(C(=O)NC(CO)C(=O)OCc2ccccc2)c(N)nc1C(=O)CC(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29N5O8/c28-23-21(20(35)11-18(12-33)26(37)39-14-16-7-3-1-4-8-16)31-24(29)22(32-23)25(36)30-19(13-34)27(38)40-15-17-9-5-2-6-10-17/h1-10,18-19,33-34H,11-15H2,(H2,28,32)(H2,29,31)(H,30,36)
InChIKeyYOOZRPVBUAOCBN-UHFFFAOYSA-N
MW551.56 g/mol
LogP0.40
Rot. Bonds13

About benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate

benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate (PubChem CID 58462484) has the molecular formula C27H29N5O8 and a molecular weight of 551.56 g/mol. Its IUPAC name is benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate
PubChem CID58462484
Molecular FormulaC27H29N5O8
Molecular Weight551.56 g/mol
Exact Mass551.20
IUPAC Namebenzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate
SMILESNc1nc(C(=O)NC(CO)C(=O)OCc2ccccc2)c(N)nc1C(=O)CC(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29N5O8/c28-23-21(20(35)11-18(12-33)26(37)39-14-16-7-3-1-4-8-16)31-24(29)22(32-23)25(36)30-19(13-34)27(38)40-15-17-9-5-2-6-10-17/h1-10,18-19,33-34H,11-15H2,(H2,28,32)(H2,29,31)(H,30,36)
InChIKeyYOOZRPVBUAOCBN-UHFFFAOYSA-N
XLogP0.40
TPSA217.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Di-O-benzyl Relmapirazin
CID 53386918
dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
CID 53386919
(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-phenylmethoxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoic acid
CID 57815056
methyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate
CID 57815072
Benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate
CID 58462498
Benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate
CID 58462512
Dibenzyl 2-[[3,6-diamino-5-[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
CID 67478406
Benzyl 2-[[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
CID 68221982
Methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate
CID 76619215
3,6-bis(2,5,8,11-tetraoxatetradecan-14-ylamino)-N2,N5-bis[(R)-1-(benzyloxy)-3-hydroxy-1-oxopropan-2-yl]pyrazine-2,5-dicarboxamide
CID 86725123
dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 87414459
3,6-bis(2,5,8,11,14,17,20,23-octaoxahexacosan-26-ylamino)-N2,N5-bis[(R)-1-(benzyloxy)-3-hydroxy-1-oxopropan-2-yl]pyrazine-2,5-dicarboxamide
CID 90255641

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate?
The IUPAC name of benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate (CID 58462484) is benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate.
What is the SMILES notation for benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate?
The canonical SMILES for benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate is Nc1nc(C(=O)NC(CO)C(=O)OCc2ccccc2)c(N)nc1C(=O)CC(CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate?
The InChIKey is YOOZRPVBUAOCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O8/c28-23-21(20(35)11-18(12-33)26(37)39-14-16-7-3-1-4-8-16)31-24(29)22(32-23)25(36)30-19(13-34)27(38)40-15-17-9-5-2-6-10-17/h1-10,18-19,33-34H,11-15H2,(H2,28,32)(H2,29,31)(H,30,36).
What are the key properties of benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate?
benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate has a molecular weight of 551.56 g/mol, XLogP of 0.40, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3,6-diamino-5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]pyrazin-2-yl]-2-(hydroxymethyl)-4-oxobutanoate is sourced from PubChem (CID 58462484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).