cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C28H38N4O5 — CID 117614338

IUPACcis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)NC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@@H]3C[C@@H]3C(=O)O)N(CC(C)C)CC(C)C
InChIInChI=1S/C28H38N4O5/c1-6-37-28(36)30-21-10-8-20(9-11-21)29-27(35)31-24-13-19(22-14-23(22)26(33)34)7-12-25(24)32(15-17(2)3)16-18(4)5/h7-13,17-18,22-23H,6,14-16H2,1-5H3,(H,30,36)(H,33,34)(H2,29,31,35)/t22-,23-/m0/s1
InChIKeyDGUSQWGPFOIVDE-GOTSBHOMSA-N
MW510.60 g/mol
LogP4.90
Rot. Bonds12

About cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117614338) has the molecular formula C28H38N4O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID117614338
Molecular FormulaC28H38N4O5
Molecular Weight510.60 g/mol
Exact Mass510.28
IUPAC Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)NC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@@H]3C[C@@H]3C(=O)O)N(CC(C)C)CC(C)C
InChIInChI=1S/C28H38N4O5/c1-6-37-28(36)30-21-10-8-20(9-11-21)29-27(35)31-24-13-19(22-14-23(22)26(33)34)7-12-25(24)32(15-17(2)3)16-18(4)5/h7-13,17-18,22-23H,6,14-16H2,1-5H3,(H,30,36)(H,33,34)(H2,29,31,35)/t22-,23-/m0/s1
InChIKeyDGUSQWGPFOIVDE-GOTSBHOMSA-N
XLogP4.90
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity758

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

Dfpta
CID 118898844
Ido-IN-4
CID 118676157
(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 90460360
(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 117614157
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676177
3-{4-[Cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl}butanoicacid
CID 90458187
2-(3-(4-(Diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)oxetan-3-yl)acetic acid
CID 90458058
(S)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)butanoic acid
CID 90459399
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676081
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676162

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 117614338) is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CCOC(=O)NC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@@H]3C[C@@H]3C(=O)O)N(CC(C)C)CC(C)C.
What is the InChIKey of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DGUSQWGPFOIVDE-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-6-37-28(36)30-21-10-8-20(9-11-21)29-27(35)31-24-13-19(22-14-23(22)26(33)34)7-12-25(24)32(15-17(2)3)16-18(4)5/h7-13,17-18,22-23H,6,14-16H2,1-5H3,(H,30,36)(H,33,34)(H2,29,31,35)/t22-,23-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 510.60 g/mol, XLogP of 4.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117614338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).