N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide

C47H80I4N20O6 — CID 86302994

IUPACN-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide
SMILESNC(=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)CCCCCNC(=O)CCCCCCCCCn1cnc2c(I)c(I)c(I)c(I)c21
InChIInChI=1S/C47H80I4N20O6/c48-34-35(49)37(51)39-38(36(34)50)66-27-71(39)26-10-5-3-1-2-4-7-19-32(72)61-21-9-6-8-20-33(73)67-29(16-12-23-63-45(55)56)41(75)69-31(18-14-25-65-47(59)60)43(77)70-30(17-13-24-64-46(57)58)42(76)68-28(40(52)74)15-11-22-62-44(53)54/h27-31H,1-26H2,(H2,52,74)(H,61,72)(H,67,73)(H,68,76)(H,69,75)(H,70,77)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65)/t28-,29-,30-,31-/m1/s1
InChIKeyNKUBXZZJKRYCBK-OMRVPHBLSA-N
MW1528.91 g/mol
LogP0.89
Rot. Bonds40

About N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide

N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide (PubChem CID 86302994) has the molecular formula C47H80I4N20O6 and a molecular weight of 1528.91 g/mol. Its IUPAC name is N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide.

Molecular Properties

Compound NameN-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide
PubChem CID86302994
Molecular FormulaC47H80I4N20O6
Molecular Weight1528.91 g/mol
Exact Mass1528.27
IUPAC NameN-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide
SMILESNC(=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)CCCCCNC(=O)CCCCCCCCCn1cnc2c(I)c(I)c(I)c(I)c21
InChIInChI=1S/C47H80I4N20O6/c48-34-35(49)37(51)39-38(36(34)50)66-27-71(39)26-10-5-3-1-2-4-7-19-32(72)61-21-9-6-8-20-33(73)67-29(16-12-23-63-45(55)56)41(75)69-31(18-14-25-65-47(59)60)43(77)70-30(17-13-24-64-46(57)58)42(76)68-28(40(52)74)15-11-22-62-44(53)54/h27-31H,1-26H2,(H2,52,74)(H,61,72)(H,67,73)(H,68,76)(H,69,75)(H,70,77)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65)/t28-,29-,30-,31-/m1/s1
InChIKeyNKUBXZZJKRYCBK-OMRVPHBLSA-N
XLogP0.89
TPSA464.01 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.91
LogP ≤ 50.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide?
The IUPAC name of N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide (CID 86302994) is N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide.
What is the SMILES notation for N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide?
The canonical SMILES for N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide is 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)CCCCCNC(=O)CCCCCCCCCn1cnc2c(I)c(I)c(I)c(I)c21.
What is the InChIKey of N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide?
The InChIKey is NKUBXZZJKRYCBK-OMRVPHBLSA-N. The full InChI is InChI=1S/C47H80I4N20O6/c48-34-35(49)37(51)39-38(36(34)50)66-27-71(39)26-10-5-3-1-2-4-7-19-32(72)61-21-9-6-8-20-33(73)67-29(16-12-23-63-45(55)56)41(75)69-31(18-14-25-65-47(59)60)43(77)70-30(17-13-24-64-46(57)58)42(76)68-28(40(52)74)15-11-22-62-44(53)54/h27-31H,1-26H2,(H2,52,74)(H,61,72)(H,67,73)(H,68,76)(H,69,75)(H,70,77)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65)/t28-,29-,30-,31-/m1/s1.
What are the key properties of N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide?
N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide has a molecular weight of 1528.91 g/mol, XLogP of 0.89, 40 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-10-(4,5,6,7-tetraiodobenzimidazol-1-yl)decanamide is sourced from PubChem (CID 86302994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).