propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate

C23H35N7O8 — CID 171550238

IUPACpropan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC[C@H](N)C(=O)OC(C)C
InChIInChI=1S/C23H35N7O8/c1-13(2)37-22(35)17(24)7-10-20(33)29-18(8-5-15(31)11-27-25)21(34)30-19(23(36)38-14(3)4)9-6-16(32)12-28-26/h11-14,17-19H,5-10,24H2,1-4H3,(H,29,33)(H,30,34)/t17-,18-,19-/m0/s1
InChIKeyYKBDSHHHFVVWQV-FHWLQOOXSA-N
MW537.57 g/mol
LogP-0.73
Rot. Bonds18

About propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 171550238) has the molecular formula C23H35N7O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID171550238
Molecular FormulaC23H35N7O8
Molecular Weight537.57 g/mol
Exact Mass537.25
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC[C@H](N)C(=O)OC(C)C
InChIInChI=1S/C23H35N7O8/c1-13(2)37-22(35)17(24)7-10-20(33)29-18(8-5-15(31)11-27-25)21(34)30-19(23(36)38-14(3)4)9-6-16(32)12-28-26/h11-14,17-19H,5-10,24H2,1-4H3,(H,29,33)(H,30,34)/t17-,18-,19-/m0/s1
InChIKeyYKBDSHHHFVVWQV-FHWLQOOXSA-N
XLogP-0.73
TPSA243.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550220
(2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 135474715
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 166106066
propan-2-yl (2S)-6-diazo-5-oxo-2-[(2-propan-2-ylsulfonylacetyl)amino]hexanoate
CID 170532540
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate (CID 171550238) is propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC[C@H](N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is YKBDSHHHFVVWQV-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H35N7O8/c1-13(2)37-22(35)17(24)7-10-20(33)29-18(8-5-15(31)11-27-25)21(34)30-19(23(36)38-14(3)4)9-6-16(32)12-28-26/h11-14,17-19H,5-10,24H2,1-4H3,(H,29,33)(H,30,34)/t17-,18-,19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 537.57 g/mol, XLogP of -0.73, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 171550238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).