(2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C38H58N12O4 — CID 118965361

IUPAC(2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C38H58N12O4/c39-31(37(53)54)14-15-34(51)50-22-6-13-33(50)36(52)48-23-16-28(17-24-48)43-35-30-11-4-5-12-32(30)44-38(45-35)42-25-29-26-49(47-46-29)21-8-19-40-18-7-20-41-27-9-2-1-3-10-27/h4-5,11-12,26-28,31,33,40-41H,1-3,6-10,13-25,39H2,(H,53,54)(H2,42,43,44,45)/t31-,33+/m0/s1
InChIKeyPKOCMXYAAVKZNA-CQTOTRCISA-N
MW746.96 g/mol
LogP2.71
Rot. Bonds19

About (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 118965361) has the molecular formula C38H58N12O4 and a molecular weight of 746.96 g/mol. Its IUPAC name is (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID118965361
Molecular FormulaC38H58N12O4
Molecular Weight746.96 g/mol
Exact Mass746.47
IUPAC Name(2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C38H58N12O4/c39-31(37(53)54)14-15-34(51)50-22-6-13-33(50)36(52)48-23-16-28(17-24-48)43-35-30-11-4-5-12-32(30)44-38(45-35)42-25-29-26-49(47-46-29)21-8-19-40-18-7-20-41-27-9-2-1-3-10-27/h4-5,11-12,26-28,31,33,40-41H,1-3,6-10,13-25,39H2,(H,53,54)(H2,42,43,44,45)/t31-,33+/m0/s1
InChIKeyPKOCMXYAAVKZNA-CQTOTRCISA-N
XLogP2.71
TPSA208.55 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 118965361) is (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is PKOCMXYAAVKZNA-CQTOTRCISA-N. The full InChI is InChI=1S/C38H58N12O4/c39-31(37(53)54)14-15-34(51)50-22-6-13-33(50)36(52)48-23-16-28(17-24-48)43-35-30-11-4-5-12-32(30)44-38(45-35)42-25-29-26-49(47-46-29)21-8-19-40-18-7-20-41-27-9-2-1-3-10-27/h4-5,11-12,26-28,31,33,40-41H,1-3,6-10,13-25,39H2,(H,53,54)(H2,42,43,44,45)/t31-,33+/m0/s1.
What are the key properties of (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 746.96 g/mol, XLogP of 2.71, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).