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]decanediamide

C52H68N6O2S2 — CID 54582934

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]decanediamide
SMILESO=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C52H68N6O2S2/c59-47(55-49-53-41-29-39-35(27-45(41)61-49)25-43-37-11-7-9-19-51(37,39)21-23-57(43)31-33-15-16-33)13-5-3-1-2-4-6-14-48(60)56-50-54-42-30-40-36(28-46(42)62-50)26-44-38-12-8-10-20-52(38,40)22-24-58(44)32-34-17-18-34/h27-30,33-34,37-38,43-44H,1-26,31-32H2,(H,53,55,59)(H,54,56,60)/t37-,38-,43+,44+,51+,52+/m0/s1
InChIKeyGAWCJLWAXWTECZ-LGHBVLBESA-N
MW873.29 g/mol
LogP11.54
Rot. Bonds15

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]decanediamide

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]decanediamide (PubChem CID 54582934) has the molecular formula C52H68N6O2S2 and a molecular weight of 873.29 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]decanediamide.

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]decanediamide
PubChem CID54582934
Molecular FormulaC52H68N6O2S2
Molecular Weight873.29 g/mol
Exact Mass872.48
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]decanediamide
SMILESO=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C52H68N6O2S2/c59-47(55-49-53-41-29-39-35(27-45(41)61-49)25-43-37-11-7-9-19-51(37,39)21-23-57(43)31-33-15-16-33)13-5-3-1-2-4-6-14-48(60)56-50-54-42-30-40-36(28-46(42)62-50)26-44-38-12-8-10-20-52(38,40)22-24-58(44)32-34-17-18-34/h27-30,33-34,37-38,43-44H,1-26,31-32H2,(H,53,55,59)(H,54,56,60)/t37-,38-,43+,44+,51+,52+/m0/s1
InChIKeyGAWCJLWAXWTECZ-LGHBVLBESA-N
XLogP11.54
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.29
LogP ≤ 511.54
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]decanediamide 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]decanediamide?
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]decanediamide (CID 54582934) 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]decanediamide.
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]decanediamide?
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]decanediamide is O=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1.
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]decanediamide?
The InChIKey is GAWCJLWAXWTECZ-LGHBVLBESA-N. The full InChI is InChI=1S/C52H68N6O2S2/c59-47(55-49-53-41-29-39-35(27-45(41)61-49)25-43-37-11-7-9-19-51(37,39)21-23-57(43)31-33-15-16-33)13-5-3-1-2-4-6-14-48(60)56-50-54-42-30-40-36(28-46(42)62-50)26-44-38-12-8-10-20-52(38,40)22-24-58(44)32-34-17-18-34/h27-30,33-34,37-38,43-44H,1-26,31-32H2,(H,53,55,59)(H,54,56,60)/t37-,38-,43+,44+,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]decanediamide?
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]decanediamide has a molecular weight of 873.29 g/mol, XLogP of 11.54, 15 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]decanediamide is sourced from PubChem (CID 54582934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).