[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate

C28H29Cl2N9O5 — CID 66939010

IUPAC[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C28H29Cl2N9O5/c1-31-28(42)44-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-43-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-32-36-37-39/h2-3,5-8,14,16,21H,4,9-13,15H2,1H3,(H,31,42)(H,33,40)(H,34,35)/t21-/m0/s1
InChIKeyPMKHMIORFKQNJD-NRFANRHFSA-N
MW642.50 g/mol
LogP3.12
Rot. Bonds10

About [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate

[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate (PubChem CID 66939010) has the molecular formula C28H29Cl2N9O5 and a molecular weight of 642.50 g/mol. Its IUPAC name is [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate
PubChem CID66939010
Molecular FormulaC28H29Cl2N9O5
Molecular Weight642.50 g/mol
Exact Mass641.17
IUPAC Name[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C28H29Cl2N9O5/c1-31-28(42)44-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-43-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-32-36-37-39/h2-3,5-8,14,16,21H,4,9-13,15H2,1H3,(H,31,42)(H,33,40)(H,34,35)/t21-/m0/s1
InChIKeyPMKHMIORFKQNJD-NRFANRHFSA-N
XLogP3.12
TPSA169.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
The IUPAC name of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate (CID 66939010) is [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate.
What is the SMILES notation for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
The canonical SMILES for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
The InChIKey is PMKHMIORFKQNJD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29Cl2N9O5/c1-31-28(42)44-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-43-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-32-36-37-39/h2-3,5-8,14,16,21H,4,9-13,15H2,1H3,(H,31,42)(H,33,40)(H,34,35)/t21-/m0/s1.
What are the key properties of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate has a molecular weight of 642.50 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate is sourced from PubChem (CID 66939010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).