3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide

C22H30N6O5S — CID 67766527

IUPAC3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide
SMILESNC(N)=NCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H30N6O5S/c23-22(24)25-10-9-20(30)26-13-17-6-3-11-28(17)21(31)19(14-29)27-34(32,33)18-8-7-15-4-1-2-5-16(15)12-18/h1-2,4-5,7-8,12,17,19,27,29H,3,6,9-11,13-14H2,(H,26,30)(H4,23,24,25)/t17-,19-/m0/s1
InChIKeyQLATUNZZIRBECA-HKUYNNGSSA-N
MW490.59 g/mol
LogP-0.75
Rot. Bonds10

About 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide

3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide (PubChem CID 67766527) has the molecular formula C22H30N6O5S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide
PubChem CID67766527
Molecular FormulaC22H30N6O5S
Molecular Weight490.59 g/mol
Exact Mass490.20
IUPAC Name3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide
SMILESNC(N)=NCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H30N6O5S/c23-22(24)25-10-9-20(30)26-13-17-6-3-11-28(17)21(31)19(14-29)27-34(32,33)18-8-7-15-4-1-2-5-16(15)12-18/h1-2,4-5,7-8,12,17,19,27,29H,3,6,9-11,13-14H2,(H,26,30)(H4,23,24,25)/t17-,19-/m0/s1
InChIKeyQLATUNZZIRBECA-HKUYNNGSSA-N
XLogP-0.75
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
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

2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine
CID 70061997
2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 54222451
benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate
CID 67766431
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)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 70069588
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
4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide
CID 70062329
N-[1-[2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 70070688
3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide
CID 57174420
(2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide
CID 70060081
N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide
CID 167012056
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide (CID 67766527) is 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide is NC(N)=NCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide?
The InChIKey is QLATUNZZIRBECA-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H30N6O5S/c23-22(24)25-10-9-20(30)26-13-17-6-3-11-28(17)21(31)19(14-29)27-34(32,33)18-8-7-15-4-1-2-5-16(15)12-18/h1-2,4-5,7-8,12,17,19,27,29H,3,6,9-11,13-14H2,(H,26,30)(H4,23,24,25)/t17-,19-/m0/s1.
What are the key properties of 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide?
3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide has a molecular weight of 490.59 g/mol, XLogP of -0.75, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 67766527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).