diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate

C27H38N6O5 — CID 10052603

IUPACdiethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(CC)CCC2CCc3nc(N)nc(N)c32)cc1)C(=O)OCC
InChIInChI=1S/C27H38N6O5/c1-4-33(16-15-17-9-12-20-23(17)24(28)32-27(29)31-20)19-10-7-18(8-11-19)25(35)30-21(26(36)38-6-3)13-14-22(34)37-5-2/h7-8,10-11,17,21H,4-6,9,12-16H2,1-3H3,(H,30,35)(H4,28,29,31,32)/t17?,21-/m0/s1
InChIKeyPLAYFOXZTVUBCD-LFABVHOISA-N
MW526.64 g/mol
LogP2.59
Rot. Bonds13

About diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate (PubChem CID 10052603) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate
PubChem CID10052603
Molecular FormulaC27H38N6O5
Molecular Weight526.64 g/mol
Exact Mass526.29
IUPAC Namediethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(CC)CCC2CCc3nc(N)nc(N)c32)cc1)C(=O)OCC
InChIInChI=1S/C27H38N6O5/c1-4-33(16-15-17-9-12-20-23(17)24(28)32-27(29)31-20)19-10-7-18(8-11-19)25(35)30-21(26(36)38-6-3)13-14-22(34)37-5-2/h7-8,10-11,17,21H,4-6,9,12-16H2,1-3H3,(H,30,35)(H4,28,29,31,32)/t17?,21-/m0/s1
InChIKeyPLAYFOXZTVUBCD-LFABVHOISA-N
XLogP2.59
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 131883762
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid
CID 67756179
diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
CID 10815149
diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 70354953
5-ethoxy-2-[[4-[ethyl(prop-2-ynyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 118527092
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate (CID 10052603) is diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N(CC)CCC2CCc3nc(N)nc(N)c32)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate?
The InChIKey is PLAYFOXZTVUBCD-LFABVHOISA-N. The full InChI is InChI=1S/C27H38N6O5/c1-4-33(16-15-17-9-12-20-23(17)24(28)32-27(29)31-20)19-10-7-18(8-11-19)25(35)30-21(26(36)38-6-3)13-14-22(34)37-5-2/h7-8,10-11,17,21H,4-6,9,12-16H2,1-3H3,(H,30,35)(H4,28,29,31,32)/t17?,21-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate has a molecular weight of 526.64 g/mol, XLogP of 2.59, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10052603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).