4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide

C25H35N5O5S — CID 70062329

IUPAC4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(COC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H35N5O5S/c26-25(27)29-12-9-18(10-13-29)16-35-17-21-6-3-11-30(21)24(32)23(15-31)28-36(33,34)22-8-7-19-4-1-2-5-20(19)14-22/h1-2,4-5,7-8,14,18,21,23,28,31H,3,6,9-13,15-17H2,(H3,26,27)/t21-,23-/m0/s1
InChIKeyYTTQTBYNVQWPMQ-GMAHTHKFSA-N
MW517.65 g/mol
LogP1.09
Rot. Bonds9

About 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide

4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide (PubChem CID 70062329) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide
PubChem CID70062329
Molecular FormulaC25H35N5O5S
Molecular Weight517.65 g/mol
Exact Mass517.24
IUPAC Name4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(COC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H35N5O5S/c26-25(27)29-12-9-18(10-13-29)16-35-17-21-6-3-11-30(21)24(32)23(15-31)28-36(33,34)22-8-7-19-4-1-2-5-20(19)14-22/h1-2,4-5,7-8,14,18,21,23,28,31H,3,6,9-13,15-17H2,(H3,26,27)/t21-,23-/m0/s1
InChIKeyYTTQTBYNVQWPMQ-GMAHTHKFSA-N
XLogP1.09
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide
CID 57174420
2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 54222451
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 71482840
3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide
CID 67766527
2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine
CID 70061997
N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 67766511
N-[1-[2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 70070688
2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride
CID 67725419
N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 57287379
N-[1-[2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 70069588
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride
CID 67672887

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide?
The IUPAC name of 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide (CID 70062329) is 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC(COC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide?
The InChIKey is YTTQTBYNVQWPMQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H35N5O5S/c26-25(27)29-12-9-18(10-13-29)16-35-17-21-6-3-11-30(21)24(32)23(15-31)28-36(33,34)22-8-7-19-4-1-2-5-20(19)14-22/h1-2,4-5,7-8,14,18,21,23,28,31H,3,6,9-13,15-17H2,(H3,26,27)/t21-,23-/m0/s1.
What are the key properties of 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide?
4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide has a molecular weight of 517.65 g/mol, XLogP of 1.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 70062329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).