2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate

C30H34Cl2N4O5 — CID 69242596

IUPAC2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)OCCN1CCOCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H34Cl2N4O5/c31-24-5-3-6-25(32)28(24)29(37)35-26(30(38)41-20-16-36-14-18-39-19-15-36)21-22-8-10-23(11-9-22)40-17-4-13-34-27-7-1-2-12-33-27/h1-3,5-12,26H,4,13-21H2,(H,33,34)(H,35,37)/t26-/m0/s1
InChIKeyONXQLKISRUODLO-SANMLTNESA-N
MW601.53 g/mol
LogP4.49
Rot. Bonds14

About 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate

2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate (PubChem CID 69242596) has the molecular formula C30H34Cl2N4O5 and a molecular weight of 601.53 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
PubChem CID69242596
Molecular FormulaC30H34Cl2N4O5
Molecular Weight601.53 g/mol
Exact Mass600.19
IUPAC Name2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)OCCN1CCOCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H34Cl2N4O5/c31-24-5-3-6-25(32)28(24)29(37)35-26(30(38)41-20-16-36-14-18-39-19-15-36)21-22-8-10-23(11-9-22)40-17-4-13-34-27-7-1-2-12-33-27/h1-3,5-12,26H,4,13-21H2,(H,33,34)(H,35,37)/t26-/m0/s1
InChIKeyONXQLKISRUODLO-SANMLTNESA-N
XLogP4.49
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?
The IUPAC name of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate (CID 69242596) is 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?
The canonical SMILES for 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate is O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)OCCN1CCOCC1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?
The InChIKey is ONXQLKISRUODLO-SANMLTNESA-N. The full InChI is InChI=1S/C30H34Cl2N4O5/c31-24-5-3-6-25(32)28(24)29(37)35-26(30(38)41-20-16-36-14-18-39-19-15-36)21-22-8-10-23(11-9-22)40-17-4-13-34-27-7-1-2-12-33-27/h1-3,5-12,26H,4,13-21H2,(H,33,34)(H,35,37)/t26-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?
2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate has a molecular weight of 601.53 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate is sourced from PubChem (CID 69242596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).