2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol

C34H53N7O5 — CID 144908162

IUPAC2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCOc1cccc(c1)/C(N)=C/N(N)C3
InChIInChI=1S/C28H37N7O4.C4H10O.C2H6/c1-19-23(16-26(36)37)27-33-10-8-28(2,9-11-33)39-13-4-3-12-38-22-7-5-6-20(14-22)24(29)18-34(30)17-21-15-25(31-19)35(27)32-21;1-4(2,3)5;1-2/h5-7,14-15,18H,3-4,8-13,16-17,29-30H2,1-2H3,(H,36,37);5H,1-3H3;1-2H3/b24-18-;;
InChIKeyPHNXIACNHLZQFU-LLZNVLRPSA-N
MW639.84 g/mol
LogP4.65
Rot. Bonds2

About 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol

2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol (PubChem CID 144908162) has the molecular formula C34H53N7O5 and a molecular weight of 639.84 g/mol. Its IUPAC name is 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
PubChem CID144908162
Molecular FormulaC34H53N7O5
Molecular Weight639.84 g/mol
Exact Mass639.41
IUPAC Name2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCOc1cccc(c1)/C(N)=C/N(N)C3
InChIInChI=1S/C28H37N7O4.C4H10O.C2H6/c1-19-23(16-26(36)37)27-33-10-8-28(2,9-11-33)39-13-4-3-12-38-22-7-5-6-20(14-22)24(29)18-34(30)17-21-15-25(31-19)35(27)32-21;1-4(2,3)5;1-2/h5-7,14-15,18H,3-4,8-13,16-17,29-30H2,1-2H3,(H,36,37);5H,1-3H3;1-2H3/b24-18-;;
InChIKeyPHNXIACNHLZQFU-LLZNVLRPSA-N
XLogP4.65
TPSA164.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol with MolForge

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Related Compounds

2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144908141
ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol
CID 144574548
2-[4,28-dimethyl-17-(trifluoromethyl)-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid
CID 144574569
2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid
CID 144908002
ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid
CID 144574492
2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144907970
2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid
CID 144574575
2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144574498
2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid
CID 144908150
ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144908291
ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144908396
ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144908253

Frequently Asked Questions

What is the IUPAC name of 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The IUPAC name of 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol (CID 144908162) is 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol.
What is the SMILES notation for 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The canonical SMILES for 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol is CC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCOc1cccc(c1)/C(N)=C/N(N)C3.
What is the InChIKey of 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The InChIKey is PHNXIACNHLZQFU-LLZNVLRPSA-N. The full InChI is InChI=1S/C28H37N7O4.C4H10O.C2H6/c1-19-23(16-26(36)37)27-33-10-8-28(2,9-11-33)39-13-4-3-12-38-22-7-5-6-20(14-22)24(29)18-34(30)17-21-15-25(31-19)35(27)32-21;1-4(2,3)5;1-2/h5-7,14-15,18H,3-4,8-13,16-17,29-30H2,1-2H3,(H,36,37);5H,1-3H3;1-2H3/b24-18-;;.
What are the key properties of 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol has a molecular weight of 639.84 g/mol, XLogP of 4.65, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12Z)-11,13-diamino-4,25-dimethyl-19,24-dioxa-1,5,7,8,11-pentazapentacyclo[23.2.2.16,9.114,18.02,7]hentriaconta-2,4,6(31),8,12,14(30),15,17-octaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol is sourced from PubChem (CID 144908162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).