2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine

C42H84N28O7 — CID 16679727

IUPAC2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C42H84N28O7/c43-36(44)57-15-1-8-22-29(71)65-24(10-3-17-59-38(47)48)31(73)67-26(12-5-19-61-40(51)52)33(75)69-28(14-7-21-63-42(55)56)35(77)70-27(13-6-20-62-41(53)54)34(76)68-25(11-4-18-60-39(49)50)32(74)66-23(30(72)64-22)9-2-16-58-37(45)46/h22-28H,1-21H2,(H,64,72)(H,65,71)(H,66,74)(H,67,73)(H,68,76)(H,69,75)(H,70,77)(H4,43,44,57)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)/t22-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyNVZLKNHDHPPJHL-RMIXPHLWSA-N
MW1093.32 g/mol
LogP-10.23
Rot. Bonds28

About 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine (PubChem CID 16679727) has the molecular formula C42H84N28O7 and a molecular weight of 1093.32 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine
PubChem CID16679727
Molecular FormulaC42H84N28O7
Molecular Weight1093.32 g/mol
Exact Mass1092.71
IUPAC Name2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C42H84N28O7/c43-36(44)57-15-1-8-22-29(71)65-24(10-3-17-59-38(47)48)31(73)67-26(12-5-19-61-40(51)52)33(75)69-28(14-7-21-63-42(55)56)35(77)70-27(13-6-20-62-41(53)54)34(76)68-25(11-4-18-60-39(49)50)32(74)66-23(30(72)64-22)9-2-16-58-37(45)46/h22-28H,1-21H2,(H,64,72)(H,65,71)(H,66,74)(H,67,73)(H,68,76)(H,69,75)(H,70,77)(H4,43,44,57)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)/t22-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyNVZLKNHDHPPJHL-RMIXPHLWSA-N
XLogP-10.23
TPSA654.50 Ų
H-Bond Donors21
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.32
LogP ≤ 5-10.23
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine (CID 16679727) is 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?
The InChIKey is NVZLKNHDHPPJHL-RMIXPHLWSA-N. The full InChI is InChI=1S/C42H84N28O7/c43-36(44)57-15-1-8-22-29(71)65-24(10-3-17-59-38(47)48)31(73)67-26(12-5-19-61-40(51)52)33(75)69-28(14-7-21-63-42(55)56)35(77)70-27(13-6-20-62-41(53)54)34(76)68-25(11-4-18-60-39(49)50)32(74)66-23(30(72)64-22)9-2-16-58-37(45)46/h22-28H,1-21H2,(H,64,72)(H,65,71)(H,66,74)(H,67,73)(H,68,76)(H,69,75)(H,70,77)(H4,43,44,57)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)/t22-,23-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?
2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine has a molecular weight of 1093.32 g/mol, XLogP of -10.23, 28 rotatable bonds, 21 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine is sourced from PubChem (CID 16679727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).