14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine

C34H60N12O4 — CID 10908659

IUPAC14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
SMILESC[C@H](Nc1nc2nc(n1)NCCOCCOCCNc1nc(nc(N[C@@H](C)C3CCCCC3)n1)NCCOCCOCCN2)C1CCCCC1
InChIInChI=1S/C34H60N12O4/c1-25(27-9-5-3-6-10-27)39-33-43-29-35-13-17-47-21-23-49-19-15-37-31-42-32(46-34(45-31)40-26(2)28-11-7-4-8-12-28)38-16-20-50-24-22-48-18-14-36-30(41-29)44-33/h25-28H,3-24H2,1-2H3,(H3,35,36,39,41,43,44)(H3,37,38,40,42,45,46)/t25-,26-/m0/s1
InChIKeyCZWVTPAYPZBKPE-UIOOFZCWSA-N
MW700.93 g/mol
LogP4.25
Rot. Bonds6

About 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine

14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine (PubChem CID 10908659) has the molecular formula C34H60N12O4 and a molecular weight of 700.93 g/mol. Its IUPAC name is 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine.

Molecular Properties

Compound Name14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
PubChem CID10908659
Molecular FormulaC34H60N12O4
Molecular Weight700.93 g/mol
Exact Mass700.49
IUPAC Name14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine
SMILESC[C@H](Nc1nc2nc(n1)NCCOCCOCCNc1nc(nc(N[C@@H](C)C3CCCCC3)n1)NCCOCCOCCN2)C1CCCCC1
InChIInChI=1S/C34H60N12O4/c1-25(27-9-5-3-6-10-27)39-33-43-29-35-13-17-47-21-23-49-19-15-37-31-42-32(46-34(45-31)40-26(2)28-11-7-4-8-12-28)38-16-20-50-24-22-48-18-14-36-30(41-29)44-33/h25-28H,3-24H2,1-2H3,(H3,35,36,39,41,43,44)(H3,37,38,40,42,45,46)/t25-,26-/m0/s1
InChIKeyCZWVTPAYPZBKPE-UIOOFZCWSA-N
XLogP4.25
TPSA186.44 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 54.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
The IUPAC name of 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine (CID 10908659) is 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine.
What is the SMILES notation for 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
The canonical SMILES for 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine is C[C@H](Nc1nc2nc(n1)NCCOCCOCCNc1nc(nc(N[C@@H](C)C3CCCCC3)n1)NCCOCCOCCN2)C1CCCCC1.
What is the InChIKey of 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
The InChIKey is CZWVTPAYPZBKPE-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H60N12O4/c1-25(27-9-5-3-6-10-27)39-33-43-29-35-13-17-47-21-23-49-19-15-37-31-42-32(46-34(45-31)40-26(2)28-11-7-4-8-12-28)38-16-20-50-24-22-48-18-14-36-30(41-29)44-33/h25-28H,3-24H2,1-2H3,(H3,35,36,39,41,43,44)(H3,37,38,40,42,45,46)/t25-,26-/m0/s1.
What are the key properties of 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine?
14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine has a molecular weight of 700.93 g/mol, XLogP of 4.25, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 14-N,29-N-bis[(1S)-1-cyclohexylethyl]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30,31,32-decazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-14,29-diamine is sourced from PubChem (CID 10908659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).