5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid

C34H57N7O11S — CID 143937328

IUPAC5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid
SMILESCC(CCS(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O.NCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CCC(NC=O)C(=O)O)C(N)=O)cc1
InChIInChI=1S/C21H32N6O6.C13H25NO5S/c22-10-12-24-15-6-4-14(5-7-15)20(31)25-11-2-1-3-16(19(23)30)27-18(29)9-8-17(21(32)33)26-13-28;1-9(6-7-20(18)19)14-10(15)12(2,3)8-13(4,5)11(16)17/h4-7,13,16-17,24H,1-3,8-12,22H2,(H2,23,30)(H,25,31)(H,26,28)(H,27,29)(H,32,33);9H,6-8H2,1-5H3,(H,14,15)(H,16,17)(H,18,19)/t16-,17?;/m0./s1
InChIKeyDRZGJKIZOFBQMK-KHTASDDNSA-N
MW771.93 g/mol
LogP0.54
Rot. Bonds25

About 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid

5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid (PubChem CID 143937328) has the molecular formula C34H57N7O11S and a molecular weight of 771.93 g/mol. Its IUPAC name is 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid
PubChem CID143937328
Molecular FormulaC34H57N7O11S
Molecular Weight771.93 g/mol
Exact Mass771.38
IUPAC Name5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid
SMILESCC(CCS(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O.NCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CCC(NC=O)C(=O)O)C(N)=O)cc1
InChIInChI=1S/C21H32N6O6.C13H25NO5S/c22-10-12-24-15-6-4-14(5-7-15)20(31)25-11-2-1-3-16(19(23)30)27-18(29)9-8-17(21(32)33)26-13-28;1-9(6-7-20(18)19)14-10(15)12(2,3)8-13(4,5)11(16)17/h4-7,13,16-17,24H,1-3,8-12,22H2,(H2,23,30)(H,25,31)(H,26,28)(H,27,29)(H,32,33);9H,6-8H2,1-5H3,(H,14,15)(H,16,17)(H,18,19)/t16-,17?;/m0./s1
InChIKeyDRZGJKIZOFBQMK-KHTASDDNSA-N
XLogP0.54
TPSA309.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.93
LogP ≤ 50.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid?
The IUPAC name of 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid (CID 143937328) is 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid is CC(CCS(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O.NCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CCC(NC=O)C(=O)O)C(N)=O)cc1.
What is the InChIKey of 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid?
The InChIKey is DRZGJKIZOFBQMK-KHTASDDNSA-N. The full InChI is InChI=1S/C21H32N6O6.C13H25NO5S/c22-10-12-24-15-6-4-14(5-7-15)20(31)25-11-2-1-3-16(19(23)30)27-18(29)9-8-17(21(32)33)26-13-28;1-9(6-7-20(18)19)14-10(15)12(2,3)8-13(4,5)11(16)17/h4-7,13,16-17,24H,1-3,8-12,22H2,(H2,23,30)(H,25,31)(H,26,28)(H,27,29)(H,32,33);9H,6-8H2,1-5H3,(H,14,15)(H,16,17)(H,18,19)/t16-,17?;/m0./s1.
What are the key properties of 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid?
5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid has a molecular weight of 771.93 g/mol, XLogP of 0.54, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-formamido-5-oxopentanoic acid;2,2,4,4-tetramethyl-5-oxo-5-(4-sulfinobutan-2-ylamino)pentanoic acid is sourced from PubChem (CID 143937328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).