(2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid

C28H41N7O7S — CID 142000963

IUPAC(2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid
SMILES[H]/N=C/c1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(OCCCC(=O)NCCN)cc2C)C(=O)O)ccc1NCCCN
InChIInChI=1S/C28H41N7O7S/c1-18-13-22(42-12-3-5-25(36)33-11-9-30)14-19(2)26(18)43(40,41)35-24(28(38)39)17-34-27(37)20-6-7-23(21(15-20)16-31)32-10-4-8-29/h6-7,13-16,24,31-32,35H,3-5,8-12,17,29-30H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/b31-16+/t24-/m0/s1
InChIKeyOOTPGFNCGRQCGR-YIMMMDCSSA-N
MW619.75 g/mol
LogP0.46
Rot. Bonds19

About (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid

(2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid (PubChem CID 142000963) has the molecular formula C28H41N7O7S and a molecular weight of 619.75 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid
PubChem CID142000963
Molecular FormulaC28H41N7O7S
Molecular Weight619.75 g/mol
Exact Mass619.28
IUPAC Name(2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid
SMILES[H]/N=C/c1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(OCCCC(=O)NCCN)cc2C)C(=O)O)ccc1NCCCN
InChIInChI=1S/C28H41N7O7S/c1-18-13-22(42-12-3-5-25(36)33-11-9-30)14-19(2)26(18)43(40,41)35-24(28(38)39)17-34-27(37)20-6-7-23(21(15-20)16-31)32-10-4-8-29/h6-7,13-16,24,31-32,35H,3-5,8-12,17,29-30H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/b31-16+/t24-/m0/s1
InChIKeyOOTPGFNCGRQCGR-YIMMMDCSSA-N
XLogP0.46
TPSA238.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 50.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate
CID 90966783
(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid
CID 142001014
3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 142000946
methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate
CID 142000999
methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59033702
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate
CID 122448747
[4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium
CID 163654690
methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
CID 20748141
3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid
CID 142103613
methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-(methylamino)propanoate
CID 59071751
(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 91297550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid (CID 142000963) is (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid is [H]/N=C/c1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(OCCCC(=O)NCCN)cc2C)C(=O)O)ccc1NCCCN.
What is the InChIKey of (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid?
The InChIKey is OOTPGFNCGRQCGR-YIMMMDCSSA-N. The full InChI is InChI=1S/C28H41N7O7S/c1-18-13-22(42-12-3-5-25(36)33-11-9-30)14-19(2)26(18)43(40,41)35-24(28(38)39)17-34-27(37)20-6-7-23(21(15-20)16-31)32-10-4-8-29/h6-7,13-16,24,31-32,35H,3-5,8-12,17,29-30H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/b31-16+/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid?
(2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid has a molecular weight of 619.75 g/mol, XLogP of 0.46, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 142000963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).