2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid

C27H35N5O7S — CID 67734350

IUPAC2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid
SMILES[H]/N=C(\N)N1CCOC(CNC(=O)C[C@@H](C(=O)N(C2CC2)C(CC)C(=O)O)S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H35N5O7S/c1-2-22(26(35)36)32(19-8-9-19)25(34)23(14-24(33)30-15-20-16-31(27(28)29)11-12-39-20)40(37,38)21-10-7-17-5-3-4-6-18(17)13-21/h3-7,10,13,19-20,22-23H,2,8-9,11-12,14-16H2,1H3,(H3,28,29)(H,30,33)(H,35,36)/t20?,22?,23-/m0/s1
InChIKeyPQXSHUPMFQLMNY-SDVLMSEASA-N
MW573.67 g/mol
LogP0.94
Rot. Bonds11

About 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid

2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid (PubChem CID 67734350) has the molecular formula C27H35N5O7S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid
PubChem CID67734350
Molecular FormulaC27H35N5O7S
Molecular Weight573.67 g/mol
Exact Mass573.23
IUPAC Name2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid
SMILES[H]/N=C(\N)N1CCOC(CNC(=O)C[C@@H](C(=O)N(C2CC2)C(CC)C(=O)O)S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H35N5O7S/c1-2-22(26(35)36)32(19-8-9-19)25(34)23(14-24(33)30-15-20-16-31(27(28)29)11-12-39-20)40(37,38)21-10-7-17-5-3-4-6-18(17)13-21/h3-7,10,13,19-20,22-23H,2,8-9,11-12,14-16H2,1H3,(H3,28,29)(H,30,33)(H,35,36)/t20?,22?,23-/m0/s1
InChIKeyPQXSHUPMFQLMNY-SDVLMSEASA-N
XLogP0.94
TPSA183.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

N'-[(4-carbamimidoylmorpholin-2-yl)methyl]-N-cyclopropyl-2-naphthalen-2-ylsulfonyl-N-[2-(2H-tetrazol-5-yl)ethyl]butanediamide
CID 19082955
(3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride
CID 70049357
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
N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19081080
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734294
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 70046872
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 172843544
3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid
CID 70050520
N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 67630413

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid?
The IUPAC name of 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid (CID 67734350) is 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid.
What is the SMILES notation for 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid?
The canonical SMILES for 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid is [H]/N=C(\N)N1CCOC(CNC(=O)C[C@@H](C(=O)N(C2CC2)C(CC)C(=O)O)S(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid?
The InChIKey is PQXSHUPMFQLMNY-SDVLMSEASA-N. The full InChI is InChI=1S/C27H35N5O7S/c1-2-22(26(35)36)32(19-8-9-19)25(34)23(14-24(33)30-15-20-16-31(27(28)29)11-12-39-20)40(37,38)21-10-7-17-5-3-4-6-18(17)13-21/h3-7,10,13,19-20,22-23H,2,8-9,11-12,14-16H2,1H3,(H3,28,29)(H,30,33)(H,35,36)/t20?,22?,23-/m0/s1.
What are the key properties of 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid?
2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid has a molecular weight of 573.67 g/mol, XLogP of 0.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid is sourced from PubChem (CID 67734350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).