(2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid

C33H51N11O3 — CID 118965225

IUPAC(2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N(CCCNC1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1)C(=O)O
InChIInChI=1S/C33H51N11O3/c34-28(32(46)47)12-13-30(45)43(19-6-16-36-24-8-2-1-3-9-24)20-7-21-44-23-26(41-42-44)22-37-33-39-29-11-5-4-10-27(29)31(40-33)38-25-14-17-35-18-15-25/h4-5,10-11,23-25,28,35-36H,1-3,6-9,12-22,34H2,(H,46,47)(H2,37,38,39,40)/t28-/m0/s1
InChIKeyBASXFFHIEOVWCR-NDEPHWFRSA-N
MW649.85 g/mol
LogP2.72
Rot. Bonds18

About (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid (PubChem CID 118965225) has the molecular formula C33H51N11O3 and a molecular weight of 649.85 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid
PubChem CID118965225
Molecular FormulaC33H51N11O3
Molecular Weight649.85 g/mol
Exact Mass649.42
IUPAC Name(2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N(CCCNC1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1)C(=O)O
InChIInChI=1S/C33H51N11O3/c34-28(32(46)47)12-13-30(45)43(19-6-16-36-24-8-2-1-3-9-24)20-7-21-44-23-26(41-42-44)22-37-33-39-29-11-5-4-10-27(29)31(40-33)38-25-14-17-35-18-15-25/h4-5,10-11,23-25,28,35-36H,1-3,6-9,12-22,34H2,(H,46,47)(H2,37,38,39,40)/t28-/m0/s1
InChIKeyBASXFFHIEOVWCR-NDEPHWFRSA-N
XLogP2.72
TPSA188.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.85
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid (CID 118965225) is (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N(CCCNC1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid?
The InChIKey is BASXFFHIEOVWCR-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H51N11O3/c34-28(32(46)47)12-13-30(45)43(19-6-16-36-24-8-2-1-3-9-24)20-7-21-44-23-26(41-42-44)22-37-33-39-29-11-5-4-10-27(29)31(40-33)38-25-14-17-35-18-15-25/h4-5,10-11,23-25,28,35-36H,1-3,6-9,12-22,34H2,(H,46,47)(H2,37,38,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid has a molecular weight of 649.85 g/mol, XLogP of 2.72, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-(cyclohexylamino)propyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118965225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).