(4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid

C26H47N7O9S — CID 126492495

IUPAC(4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid
SMILESCCN(CC)C(=O)ONCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NC(C)C(=O)N[C@@H](CCCCN)C(C)=O
InChIInChI=1S/C26H47N7O9S/c1-5-33(6-2)26(41)42-28-14-12-21(35)30-19(10-11-22(36)37)24(39)32-20(15-43)25(40)29-16(3)23(38)31-18(17(4)34)9-7-8-13-27/h16,18-20,28,43H,5-15,27H2,1-4H3,(H,29,40)(H,30,35)(H,31,38)(H,32,39)(H,36,37)/t16?,18-,19-,20-/m0/s1
InChIKeyXBLKOKGNDBTQFI-DMSDIXQISA-N
MW633.77 g/mol
LogP-1.17
Rot. Bonds22

About (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid (PubChem CID 126492495) has the molecular formula C26H47N7O9S and a molecular weight of 633.77 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid
PubChem CID126492495
Molecular FormulaC26H47N7O9S
Molecular Weight633.77 g/mol
Exact Mass633.32
IUPAC Name(4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid
SMILESCCN(CC)C(=O)ONCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NC(C)C(=O)N[C@@H](CCCCN)C(C)=O
InChIInChI=1S/C26H47N7O9S/c1-5-33(6-2)26(41)42-28-14-12-21(35)30-19(10-11-22(36)37)24(39)32-20(15-43)25(40)29-16(3)23(38)31-18(17(4)34)9-7-8-13-27/h16,18-20,28,43H,5-15,27H2,1-4H3,(H,29,40)(H,30,35)(H,31,38)(H,32,39)(H,36,37)/t16?,18-,19-,20-/m0/s1
InChIKeyXBLKOKGNDBTQFI-DMSDIXQISA-N
XLogP-1.17
TPSA238.36 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 5-1.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid
CID 118233761
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
CID 18489077
5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 19599163
6-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18232693
5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304375
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18746918
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid
CID 18302548
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid
CID 11490917
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 87731133
2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18298748
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 88666635

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid (CID 126492495) is (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid is CCN(CC)C(=O)ONCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NC(C)C(=O)N[C@@H](CCCCN)C(C)=O.
What is the InChIKey of (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?
The InChIKey is XBLKOKGNDBTQFI-DMSDIXQISA-N. The full InChI is InChI=1S/C26H47N7O9S/c1-5-33(6-2)26(41)42-28-14-12-21(35)30-19(10-11-22(36)37)24(39)32-20(15-43)25(40)29-16(3)23(38)31-18(17(4)34)9-7-8-13-27/h16,18-20,28,43H,5-15,27H2,1-4H3,(H,29,40)(H,30,35)(H,31,38)(H,32,39)(H,36,37)/t16?,18-,19-,20-/m0/s1.
What are the key properties of (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?
(4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid has a molecular weight of 633.77 g/mol, XLogP of -1.17, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 126492495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).