benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate

C38H48N6O12 — CID 53387078

IUPACbenzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
SMILESCC1(C)OC[C@H](CNc2nc(C(=O)N[C@H](CO)C(=O)OCc3ccccc3)c(NC[C@H]3COC(C)(C)O3)nc2C(=O)N[C@H](CO)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C38H48N6O12/c1-37(2)53-21-25(55-37)15-39-31-29(33(47)41-27(17-45)35(49)51-19-23-11-7-5-8-12-23)44-32(40-16-26-22-54-38(3,4)56-26)30(43-31)34(48)42-28(18-46)36(50)52-20-24-13-9-6-10-14-24/h5-14,25-28,45-46H,15-22H2,1-4H3,(H,39,43)(H,40,44)(H,41,47)(H,42,48)/t25-,26-,27+,28+/m0/s1
InChIKeyFTZYIBQODGYPGV-YVHASNINSA-N
MW780.83 g/mol
LogP1.27
Rot. Bonds18

About benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate

benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 53387078) has the molecular formula C38H48N6O12 and a molecular weight of 780.83 g/mol. Its IUPAC name is benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
PubChem CID53387078
Molecular FormulaC38H48N6O12
Molecular Weight780.83 g/mol
Exact Mass780.33
IUPAC Namebenzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
SMILESCC1(C)OC[C@H](CNc2nc(C(=O)N[C@H](CO)C(=O)OCc3ccccc3)c(NC[C@H]3COC(C)(C)O3)nc2C(=O)N[C@H](CO)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C38H48N6O12/c1-37(2)53-21-25(55-37)15-39-31-29(33(47)41-27(17-45)35(49)51-19-23-11-7-5-8-12-23)44-32(40-16-26-22-54-38(3,4)56-26)30(43-31)34(48)42-28(18-46)36(50)52-20-24-13-9-6-10-14-24/h5-14,25-28,45-46H,15-22H2,1-4H3,(H,39,43)(H,40,44)(H,41,47)(H,42,48)/t25-,26-,27+,28+/m0/s1
InChIKeyFTZYIBQODGYPGV-YVHASNINSA-N
XLogP1.27
TPSA238.02 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.83
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate (CID 53387078) is benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate is CC1(C)OC[C@H](CNc2nc(C(=O)N[C@H](CO)C(=O)OCc3ccccc3)c(NC[C@H]3COC(C)(C)O3)nc2C(=O)N[C@H](CO)C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is FTZYIBQODGYPGV-YVHASNINSA-N. The full InChI is InChI=1S/C38H48N6O12/c1-37(2)53-21-25(55-37)15-39-31-29(33(47)41-27(17-45)35(49)51-19-23-11-7-5-8-12-23)44-32(40-16-26-22-54-38(3,4)56-26)30(43-31)34(48)42-28(18-46)36(50)52-20-24-13-9-6-10-14-24/h5-14,25-28,45-46H,15-22H2,1-4H3,(H,39,43)(H,40,44)(H,41,47)(H,42,48)/t25-,26-,27+,28+/m0/s1.
What are the key properties of benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?
benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 780.83 g/mol, XLogP of 1.27, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 53387078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).