N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine

C52H72N6S2 — CID 54585845

IUPACN,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine
SMILESc1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIInChI=1S/C52H72N6S2/c1(3-5-11-23-53-49-55-43-31-41-37(29-47(43)59-49)27-45-39-13-7-9-19-51(39,41)21-25-57(45)33-35-15-16-35)2-4-6-12-24-54-50-56-44-32-42-38(30-48(44)60-50)28-46-40-14-8-10-20-52(40,42)22-26-58(46)34-36-17-18-36/h29-32,35-36,39-40,45-46H,1-28,33-34H2,(H,53,55)(H,54,56)/t39-,40-,45+,46+,51+,52+/m0/s1
InChIKeySLOSFYPEJDBLJU-NPFDHJKDSA-N
MW845.32 g/mol
LogP12.49
Rot. Bonds17

About N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine

N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine (PubChem CID 54585845) has the molecular formula C52H72N6S2 and a molecular weight of 845.32 g/mol. Its IUPAC name is N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine.

Molecular Properties

Compound NameN,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine
PubChem CID54585845
Molecular FormulaC52H72N6S2
Molecular Weight845.32 g/mol
Exact Mass844.53
IUPAC NameN,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine
SMILESc1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIInChI=1S/C52H72N6S2/c1(3-5-11-23-53-49-55-43-31-41-37(29-47(43)59-49)27-45-39-13-7-9-19-51(39,41)21-25-57(45)33-35-15-16-35)2-4-6-12-24-54-50-56-44-32-42-38(30-48(44)60-50)28-46-40-14-8-10-20-52(40,42)22-26-58(46)34-36-17-18-36/h29-32,35-36,39-40,45-46H,1-28,33-34H2,(H,53,55)(H,54,56)/t39-,40-,45+,46+,51+,52+/m0/s1
InChIKeySLOSFYPEJDBLJU-NPFDHJKDSA-N
XLogP12.49
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.32
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine?
The IUPAC name of N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine (CID 54585845) is N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine.
What is the SMILES notation for N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine?
The canonical SMILES for N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine is c1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1.
What is the InChIKey of N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine?
The InChIKey is SLOSFYPEJDBLJU-NPFDHJKDSA-N. The full InChI is InChI=1S/C52H72N6S2/c1(3-5-11-23-53-49-55-43-31-41-37(29-47(43)59-49)27-45-39-13-7-9-19-51(39,41)21-25-57(45)33-35-15-16-35)2-4-6-12-24-54-50-56-44-32-42-38(30-48(44)60-50)28-46-40-14-8-10-20-52(40,42)22-26-58(46)34-36-17-18-36/h29-32,35-36,39-40,45-46H,1-28,33-34H2,(H,53,55)(H,54,56)/t39-,40-,45+,46+,51+,52+/m0/s1.
What are the key properties of N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine?
N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine has a molecular weight of 845.32 g/mol, XLogP of 12.49, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]decane-1,10-diamine is sourced from PubChem (CID 54585845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).