methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate

C25H39N7O7S — CID 146816696

IUPACmethyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
SMILES[H]/N=C(\CC)c1cccc(CS(=O)(=O)NC(CCC(=O)OC)C(=O)N(C)CC(=O)N[C@H](C=O)CCCN=C(N)N)c1
InChIInChI=1S/C25H39N7O7S/c1-4-20(26)18-8-5-7-17(13-18)16-40(37,38)31-21(10-11-23(35)39-3)24(36)32(2)14-22(34)30-19(15-33)9-6-12-29-25(27)28/h5,7-8,13,15,19,21,26,31H,4,6,9-12,14,16H2,1-3H3,(H,30,34)(H4,27,28,29)/b26-20+/t19-,21?/m0/s1
InChIKeySBFUJCSDOFFJMI-BZFQDYQYSA-N
MW581.70 g/mol
LogP-0.60
Rot. Bonds18

About methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate

methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate (PubChem CID 146816696) has the molecular formula C25H39N7O7S and a molecular weight of 581.70 g/mol. Its IUPAC name is methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
PubChem CID146816696
Molecular FormulaC25H39N7O7S
Molecular Weight581.70 g/mol
Exact Mass581.26
IUPAC Namemethyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
SMILES[H]/N=C(\CC)c1cccc(CS(=O)(=O)NC(CCC(=O)OC)C(=O)N(C)CC(=O)N[C@H](C=O)CCCN=C(N)N)c1
InChIInChI=1S/C25H39N7O7S/c1-4-20(26)18-8-5-7-17(13-18)16-40(37,38)31-21(10-11-23(35)39-3)24(36)32(2)14-22(34)30-19(15-33)9-6-12-29-25(27)28/h5,7-8,13,15,19,21,26,31H,4,6,9-12,14,16H2,1-3H3,(H,30,34)(H4,27,28,29)/b26-20+/t19-,21?/m0/s1
InChIKeySBFUJCSDOFFJMI-BZFQDYQYSA-N
XLogP-0.60
TPSA227.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate with MolForge

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Related Compounds

methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
CID 10196750
(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide
CID 101001340
(2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide
CID 130388717
(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
CID 91012140
4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid
CID 10289582
N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide
CID 54045299
4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10196322
(4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 159030826
2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
CID 18172489
(2S)-2-(benzylsulfonylamino)-N-[2-[[(2S)-1-cyclohexyl-3,4-dioxo-4-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-methylpentanamide
CID 102238564
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 22943369
2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 158521003

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate?
The IUPAC name of methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate (CID 146816696) is methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate.
What is the SMILES notation for methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate?
The canonical SMILES for methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate is [H]/N=C(\CC)c1cccc(CS(=O)(=O)NC(CCC(=O)OC)C(=O)N(C)CC(=O)N[C@H](C=O)CCCN=C(N)N)c1.
What is the InChIKey of methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate?
The InChIKey is SBFUJCSDOFFJMI-BZFQDYQYSA-N. The full InChI is InChI=1S/C25H39N7O7S/c1-4-20(26)18-8-5-7-17(13-18)16-40(37,38)31-21(10-11-23(35)39-3)24(36)32(2)14-22(34)30-19(15-33)9-6-12-29-25(27)28/h5,7-8,13,15,19,21,26,31H,4,6,9-12,14,16H2,1-3H3,(H,30,34)(H4,27,28,29)/b26-20+/t19-,21?/m0/s1.
What are the key properties of methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate?
methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate has a molecular weight of 581.70 g/mol, XLogP of -0.60, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate is sourced from PubChem (CID 146816696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).