(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate

C99H131ClN18O35 — CID 157293802

IUPAC(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)CCC1.CCl.Nc1ccc(CO)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H33N5O10.C21H30N4O6.C15H25N3O5.C14H23N3O6.C13H8N2O7.C7H9NO.CH3Cl/c1-2-41-25(36)28(14-4-15-28)24(35)32-22(5-3-16-30-26(29)37)23(34)31-19-8-6-18(7-9-19)17-42-27(38)43-21-12-10-20(11-13-21)33(39)40;1-2-31-19(29)21(10-4-11-21)18(28)25-16(5-3-12-23-20(22)30)17(27)24-15-8-6-14(13-26)7-9-15;1-3-23-13(21)15(7-5-8-15)12(20)18-11(10(2)19)6-4-9-17-14(16)22;1-2-23-12(21)14(6-4-7-14)11(20)17-9(10(18)19)5-3-8-16-13(15)22;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;8-7-3-1-6(5-9)2-4-7;1-2/h6-13,22H,2-5,14-17H2,1H3,(H,31,34)(H,32,35)(H3,29,30,37);6-9,16,26H,2-5,10-13H2,1H3,(H,24,27)(H,25,28)(H3,22,23,30);11H,3-9H2,1-2H3,(H,18,20)(H3,16,17,22);9H,2-8H2,1H3,(H,17,20)(H,18,19)(H3,15,16,22);1-8H;1-4,9H,5,8H2;1H3/t22-;16-;11-;9-;;;/m0000.../s1
InChIKeyBBCJLMYRJPEASC-MIDPLMFHSA-N
MW2168.68 g/mol
LogP8.38
Rot. Bonds48

About (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate

(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 157293802) has the molecular formula C99H131ClN18O35 and a molecular weight of 2168.68 g/mol. Its IUPAC name is (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID157293802
Molecular FormulaC99H131ClN18O35
Molecular Weight2168.68 g/mol
Exact Mass2166.87
IUPAC Name(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)CCC1.CCl.Nc1ccc(CO)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H33N5O10.C21H30N4O6.C15H25N3O5.C14H23N3O6.C13H8N2O7.C7H9NO.CH3Cl/c1-2-41-25(36)28(14-4-15-28)24(35)32-22(5-3-16-30-26(29)37)23(34)31-19-8-6-18(7-9-19)17-42-27(38)43-21-12-10-20(11-13-21)33(39)40;1-2-31-19(29)21(10-4-11-21)18(28)25-16(5-3-12-23-20(22)30)17(27)24-15-8-6-14(13-26)7-9-15;1-3-23-13(21)15(7-5-8-15)12(20)18-11(10(2)19)6-4-9-17-14(16)22;1-2-23-12(21)14(6-4-7-14)11(20)17-9(10(18)19)5-3-8-16-13(15)22;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;8-7-3-1-6(5-9)2-4-7;1-2/h6-13,22H,2-5,14-17H2,1H3,(H,31,34)(H,32,35)(H3,29,30,37);6-9,16,26H,2-5,10-13H2,1H3,(H,24,27)(H,25,28)(H3,22,23,30);11H,3-9H2,1-2H3,(H,18,20)(H3,16,17,22);9H,2-8H2,1H3,(H,17,20)(H,18,19)(H3,15,16,22);1-8H;1-4,9H,5,8H2;1H3/t22-;16-;11-;9-;;;/m0000.../s1
InChIKeyBBCJLMYRJPEASC-MIDPLMFHSA-N
XLogP8.38
TPSA821.61 Ų
H-Bond Donors18
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms153
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002168.68
LogP ≤ 58.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate (CID 157293802) is (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)CCC1.CCl.Nc1ccc(CO)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is BBCJLMYRJPEASC-MIDPLMFHSA-N. The full InChI is InChI=1S/C28H33N5O10.C21H30N4O6.C15H25N3O5.C14H23N3O6.C13H8N2O7.C7H9NO.CH3Cl/c1-2-41-25(36)28(14-4-15-28)24(35)32-22(5-3-16-30-26(29)37)23(34)31-19-8-6-18(7-9-19)17-42-27(38)43-21-12-10-20(11-13-21)33(39)40;1-2-31-19(29)21(10-4-11-21)18(28)25-16(5-3-12-23-20(22)30)17(27)24-15-8-6-14(13-26)7-9-15;1-3-23-13(21)15(7-5-8-15)12(20)18-11(10(2)19)6-4-9-17-14(16)22;1-2-23-12(21)14(6-4-7-14)11(20)17-9(10(18)19)5-3-8-16-13(15)22;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;8-7-3-1-6(5-9)2-4-7;1-2/h6-13,22H,2-5,14-17H2,1H3,(H,31,34)(H,32,35)(H3,29,30,37);6-9,16,26H,2-5,10-13H2,1H3,(H,24,27)(H,25,28)(H3,22,23,30);11H,3-9H2,1-2H3,(H,18,20)(H3,16,17,22);9H,2-8H2,1H3,(H,17,20)(H,18,19)(H3,15,16,22);1-8H;1-4,9H,5,8H2;1H3/t22-;16-;11-;9-;;;/m0000.../s1.
What are the key properties of (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 2168.68 g/mol, XLogP of 8.38, 48 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 157293802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).