(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C38H51N9O13S2 — CID 58606928

IUPAC(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCCC(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C38H51N9O13S2/c1-5-31(48)45-29(21-61(55,56)57)36(52)40-11-10-39-32(49)7-6-14-60-25-15-22(2)34(23(3)16-25)62(58,59)46-28(37(53)54)19-43-35(51)27-20-47(4)30-17-24(8-9-26(30)33(27)50)18-44-38-41-12-13-42-38/h8-9,12-13,15-17,20,28-29,46,55-57H,5-7,10-11,14,18-19,21H2,1-4H3,(H,39,49)(H,40,52)(H,43,51)(H,45,48)(H,53,54)(H2,41,42,44)/t28-,29?/m0/s1
InChIKeyLZBBXMRSKLOJDW-XLTVJXRZSA-N
MW906.01 g/mol
LogP1.16
Rot. Bonds23

About (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 58606928) has the molecular formula C38H51N9O13S2 and a molecular weight of 906.01 g/mol. Its IUPAC name is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID58606928
Molecular FormulaC38H51N9O13S2
Molecular Weight906.01 g/mol
Exact Mass905.30
IUPAC Name(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCCC(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C38H51N9O13S2/c1-5-31(48)45-29(21-61(55,56)57)36(52)40-11-10-39-32(49)7-6-14-60-25-15-22(2)34(23(3)16-25)62(58,59)46-28(37(53)54)19-43-35(51)27-20-47(4)30-17-24(8-9-26(30)33(27)50)18-44-38-41-12-13-42-38/h8-9,12-13,15-17,20,28-29,46,55-57H,5-7,10-11,14,18-19,21H2,1-4H3,(H,39,49)(H,40,52)(H,43,51)(H,45,48)(H,53,54)(H2,41,42,44)/t28-,29?/m0/s1
InChIKeyLZBBXMRSKLOJDW-XLTVJXRZSA-N
XLogP1.16
TPSA332.50 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.01
LogP ≤ 51.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 58606928) is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CCC(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is LZBBXMRSKLOJDW-XLTVJXRZSA-N. The full InChI is InChI=1S/C38H51N9O13S2/c1-5-31(48)45-29(21-61(55,56)57)36(52)40-11-10-39-32(49)7-6-14-60-25-15-22(2)34(23(3)16-25)62(58,59)46-28(37(53)54)19-43-35(51)27-20-47(4)30-17-24(8-9-26(30)33(27)50)18-44-38-41-12-13-42-38/h8-9,12-13,15-17,20,28-29,46,55-57H,5-7,10-11,14,18-19,21H2,1-4H3,(H,39,49)(H,40,52)(H,43,51)(H,45,48)(H,53,54)(H2,41,42,44)/t28-,29?/m0/s1.
What are the key properties of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 906.01 g/mol, XLogP of 1.16, 23 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-(propanoylamino)-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58606928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).