methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

C24H29N7O6S — CID 66784428

IUPACmethyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(=O)NN=C2SCCN2C)C(C)C)c1=O
InChIInChI=1S/C24H29N7O6S/c1-14(2)18(19(33)21(34)28-29-23-30(3)10-11-38-23)27-17(32)13-31-20(15-8-6-5-7-9-15)25-12-16(22(31)35)26-24(36)37-4/h5-9,12,14,18H,10-11,13H2,1-4H3,(H,26,36)(H,27,32)(H,28,34)/t18-/m0/s1
InChIKeyIGONPXGWVZGHCK-SFHVURJKSA-N
MW543.61 g/mol
LogP0.86
Rot. Bonds9

About methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 66784428) has the molecular formula C24H29N7O6S and a molecular weight of 543.61 g/mol. Its IUPAC name is methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
PubChem CID66784428
Molecular FormulaC24H29N7O6S
Molecular Weight543.61 g/mol
Exact Mass543.19
IUPAC Namemethyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(=O)NN=C2SCCN2C)C(C)C)c1=O
InChIInChI=1S/C24H29N7O6S/c1-14(2)18(19(33)21(34)28-29-23-30(3)10-11-38-23)27-17(32)13-31-20(15-8-6-5-7-9-15)25-12-16(22(31)35)26-24(36)37-4/h5-9,12,14,18H,10-11,13H2,1-4H3,(H,26,36)(H,27,32)(H,28,34)/t18-/m0/s1
InChIKeyIGONPXGWVZGHCK-SFHVURJKSA-N
XLogP0.86
TPSA164.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (CID 66784428) is methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is COC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(=O)NN=C2SCCN2C)C(C)C)c1=O.
What is the InChIKey of methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
The InChIKey is IGONPXGWVZGHCK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N7O6S/c1-14(2)18(19(33)21(34)28-29-23-30(3)10-11-38-23)27-17(32)13-31-20(15-8-6-5-7-9-15)25-12-16(22(31)35)26-24(36)37-4/h5-9,12,14,18H,10-11,13H2,1-4H3,(H,26,36)(H,27,32)(H,28,34)/t18-/m0/s1.
What are the key properties of methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 543.61 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 66784428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).