2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid

C33H41N5O7 — CID 137039678

IUPAC2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)OC(CCC(=O)C=[N+]=[N-])C1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C33H41N5O7/c1-19(2)15-26(31(42)35-18-29(40)41)37-32(43)27(16-20(3)4)38-33(44)45-28(14-13-21(39)17-36-34)30-24-11-7-5-9-22(24)23-10-6-8-12-25(23)30/h5-12,17,19-20,26-28,30H,13-16,18H2,1-4H3,(H,35,42)(H,37,43)(H,38,44)(H,40,41)
InChIKeyUATOOEUNEBQTFP-UHFFFAOYSA-N
MW619.72 g/mol
LogP3.69
Rot. Bonds16

About 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 137039678) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID137039678
Molecular FormulaC33H41N5O7
Molecular Weight619.72 g/mol
Exact Mass619.30
IUPAC Name2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)OC(CCC(=O)C=[N+]=[N-])C1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C33H41N5O7/c1-19(2)15-26(31(42)35-18-29(40)41)37-32(43)27(16-20(3)4)38-33(44)45-28(14-13-21(39)17-36-34)30-24-11-7-5-9-22(24)23-10-6-8-12-25(23)30/h5-12,17,19-20,26-28,30H,13-16,18H2,1-4H3,(H,35,42)(H,37,43)(H,38,44)(H,40,41)
InChIKeyUATOOEUNEBQTFP-UHFFFAOYSA-N
XLogP3.69
TPSA187.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate
CID 153440057
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
CID 175828792
propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
CID 137034083
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid
CID 90010551
prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 166076154
4-amino-5-[[1-[[1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19602387
2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid
CID 175912317
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
CID 157143597

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 137039678) is 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)CC(NC(=O)OC(CCC(=O)C=[N+]=[N-])C1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is UATOOEUNEBQTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-19(2)15-26(31(42)35-18-29(40)41)37-32(43)27(16-20(3)4)38-33(44)45-28(14-13-21(39)17-36-34)30-24-11-7-5-9-22(24)23-10-6-8-12-25(23)30/h5-12,17,19-20,26-28,30H,13-16,18H2,1-4H3,(H,35,42)(H,37,43)(H,38,44)(H,40,41).
What are the key properties of 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 619.72 g/mol, XLogP of 3.69, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[5-diazo-1-(9H-fluoren-9-yl)-4-oxopentoxy]carbonylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 137039678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).