N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide

C26H33N9O5S — CID 19082955

IUPACN'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide
SMILES[H]/N=C(\N)N1CCOC(CNC(=O)CC(C(=O)N(CCc2nn[nH]n2)C2CC2)S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H33N9O5S/c27-26(28)34-11-12-40-20(16-34)15-29-24(36)14-22(25(37)35(19-6-7-19)10-9-23-30-32-33-31-23)41(38,39)21-8-5-17-3-1-2-4-18(17)13-21/h1-5,8,13,19-20,22H,6-7,9-12,14-16H2,(H3,27,28)(H,29,36)(H,30,31,32,33)
InChIKeyUJDRNEIXMSHRHC-UHFFFAOYSA-N
MW583.68 g/mol
LogP-0.17
Rot. Bonds11

About N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide

N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide (PubChem CID 19082955) has the molecular formula C26H33N9O5S and a molecular weight of 583.68 g/mol. Its IUPAC name is N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide
PubChem CID19082955
Molecular FormulaC26H33N9O5S
Molecular Weight583.68 g/mol
Exact Mass583.23
IUPAC NameN'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide
SMILES[H]/N=C(\N)N1CCOC(CNC(=O)CC(C(=O)N(CCc2nn[nH]n2)C2CC2)S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H33N9O5S/c27-26(28)34-11-12-40-20(16-34)15-29-24(36)14-22(25(37)35(19-6-7-19)10-9-23-30-32-33-31-23)41(38,39)21-8-5-17-3-1-2-4-18(17)13-21/h1-5,8,13,19-20,22H,6-7,9-12,14-16H2,(H3,27,28)(H,29,36)(H,30,31,32,33)
InChIKeyUJDRNEIXMSHRHC-UHFFFAOYSA-N
XLogP-0.17
TPSA200.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid
CID 67734350
(3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride
CID 70049357
N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19081080
(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 70046872
acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 172843544
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 67630413
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
(2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734161
3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride
CID 67734315
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
CID 45261837

Frequently Asked Questions

What is the IUPAC name of N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide?
The IUPAC name of N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide (CID 19082955) is N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide.
What is the SMILES notation for N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide?
The canonical SMILES for N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide is [H]/N=C(\N)N1CCOC(CNC(=O)CC(C(=O)N(CCc2nn[nH]n2)C2CC2)S(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide?
The InChIKey is UJDRNEIXMSHRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O5S/c27-26(28)34-11-12-40-20(16-34)15-29-24(36)14-22(25(37)35(19-6-7-19)10-9-23-30-32-33-31-23)41(38,39)21-8-5-17-3-1-2-4-18(17)13-21/h1-5,8,13,19-20,22H,6-7,9-12,14-16H2,(H3,27,28)(H,29,36)(H,30,31,32,33).
What are the key properties of N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide?
N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide has a molecular weight of 583.68 g/mol, XLogP of -0.17, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide is sourced from PubChem (CID 19082955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).