[(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea

C18H27N5O5S — CID 18774750

IUPAC[(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H27N5O5S/c1-3-12(2)15(20-18(19)26)17(25)22-21-16(24)13-7-6-8-14(11-13)29(27,28)23-9-4-5-10-23/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,24)(H,22,25)(H3,19,20,26)/t12-,15-/m0/s1
InChIKeyHZHSPAJAWPMRAO-WFASDCNBSA-N
MW425.51 g/mol
LogP0.32
Rot. Bonds7

About [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea

[(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea (PubChem CID 18774750) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea
PubChem CID18774750
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Name[(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H27N5O5S/c1-3-12(2)15(20-18(19)26)17(25)22-21-16(24)13-7-6-8-14(11-13)29(27,28)23-9-4-5-10-23/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,24)(H,22,25)(H3,19,20,26)/t12-,15-/m0/s1
InChIKeyHZHSPAJAWPMRAO-WFASDCNBSA-N
XLogP0.32
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
N-[1-oxo-1-[2-(3-piperidin-1-ylsulfonylbenzoyl)hydrazinyl]propan-2-yl]thiophene-2-carboxamide
CID 55489674
N'-[2-(2-methoxyphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093828
N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226901
[1-oxo-1-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propan-2-yl]urea
CID 24634910
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
3-methoxy-4-propoxy-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 26621859
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea?
The IUPAC name of [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea (CID 18774750) is [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea.
What is the SMILES notation for [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea?
The canonical SMILES for [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea is CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea?
The InChIKey is HZHSPAJAWPMRAO-WFASDCNBSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-3-12(2)15(20-18(19)26)17(25)22-21-16(24)13-7-6-8-14(11-13)29(27,28)23-9-4-5-10-23/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,24)(H,22,25)(H3,19,20,26)/t12-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea?
[(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea has a molecular weight of 425.51 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-1-oxo-1-[2-(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]pentan-2-yl]urea is sourced from PubChem (CID 18774750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).