[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate

C40H51N7O8 — CID 70639404

IUPAC[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)Oc1cccc(CON(O)O)c1
InChIInChI=1S/C40H51N7O8/c1-27(2)21-33(44-40(51)46-19-10-4-5-11-20-46)37(48)42-34(23-29-25-45(3)36-17-7-6-16-32(29)36)38(49)43-35(24-30-14-8-9-18-41-30)39(50)55-31-15-12-13-28(22-31)26-54-47(52)53/h6-9,12-18,22,25,27,33-35,52-53H,4-5,10-11,19-21,23-24,26H2,1-3H3,(H,42,48)(H,43,49)(H,44,51)
InChIKeyGWDFPWDJKANTQH-UHFFFAOYSA-N
MW757.89 g/mol
LogP4.45
Rot. Bonds16

About [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate

[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 70639404) has the molecular formula C40H51N7O8 and a molecular weight of 757.89 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Name[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate
PubChem CID70639404
Molecular FormulaC40H51N7O8
Molecular Weight757.89 g/mol
Exact Mass757.38
IUPAC Name[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)Oc1cccc(CON(O)O)c1
InChIInChI=1S/C40H51N7O8/c1-27(2)21-33(44-40(51)46-19-10-4-5-11-20-46)37(48)42-34(23-29-25-45(3)36-17-7-6-16-32(29)36)38(49)43-35(24-30-14-8-9-18-41-30)39(50)55-31-15-12-13-28(22-31)26-54-47(52)53/h6-9,12-18,22,25,27,33-35,52-53H,4-5,10-11,19-21,23-24,26H2,1-3H3,(H,42,48)(H,43,49)(H,44,51)
InChIKeyGWDFPWDJKANTQH-UHFFFAOYSA-N
XLogP4.45
TPSA187.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.89
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate?
The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate (CID 70639404) is [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate is CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)Oc1cccc(CON(O)O)c1.
What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate?
The InChIKey is GWDFPWDJKANTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O8/c1-27(2)21-33(44-40(51)46-19-10-4-5-11-20-46)37(48)42-34(23-29-25-45(3)36-17-7-6-16-32(29)36)38(49)43-35(24-30-14-8-9-18-41-30)39(50)55-31-15-12-13-28(22-31)26-54-47(52)53/h6-9,12-18,22,25,27,33-35,52-53H,4-5,10-11,19-21,23-24,26H2,1-3H3,(H,42,48)(H,43,49)(H,44,51).
What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate?
[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 757.89 g/mol, XLogP of 4.45, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[[2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 70639404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).