N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide

C84H116N22O12 — CID 91898593

IUPACN-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide
SMILESNCCN(CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1)CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C84H116N22O12/c85-41-50-106(51-48-92-69(107)37-39-71(109)98-57-73(111)90-42-13-15-44-96-83(117)102-55-61-33-29-59(30-34-61)53-100-77(113)67(27-17-46-94-81(86)87)104-79(115)75(63-19-5-1-6-20-63)64-21-7-2-8-22-64)52-49-93-70(108)38-40-72(110)99-58-74(112)91-43-14-16-45-97-84(118)103-56-62-35-31-60(32-36-62)54-101-78(114)68(28-18-47-95-82(88)89)105-80(116)76(65-23-9-3-10-24-65)66-25-11-4-12-26-66/h1-12,19-26,29-36,67-68,75-76H,13-18,27-28,37-58,85H2,(H,90,111)(H,91,112)(H,92,107)(H,93,108)(H,98,109)(H,99,110)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H4,86,87,94)(H4,88,89,95)(H2,96,102,117)(H2,97,103,118)/t67-,68-/m1/s1
InChIKeyLQKSBGRJEVVGPS-OQFFVEAFSA-N
MW1625.99 g/mol
LogP1.04
Rot. Bonds54

About N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide

N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide (PubChem CID 91898593) has the molecular formula C84H116N22O12 and a molecular weight of 1625.99 g/mol. Its IUPAC name is N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide.

Molecular Properties

Compound NameN-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide
PubChem CID91898593
Molecular FormulaC84H116N22O12
Molecular Weight1625.99 g/mol
Exact Mass1624.91
IUPAC NameN-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide
SMILESNCCN(CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1)CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C84H116N22O12/c85-41-50-106(51-48-92-69(107)37-39-71(109)98-57-73(111)90-42-13-15-44-96-83(117)102-55-61-33-29-59(30-34-61)53-100-77(113)67(27-17-46-94-81(86)87)104-79(115)75(63-19-5-1-6-20-63)64-21-7-2-8-22-64)52-49-93-70(108)38-40-72(110)99-58-74(112)91-43-14-16-45-97-84(118)103-56-62-35-31-60(32-36-62)54-101-78(114)68(28-18-47-95-82(88)89)105-80(116)76(65-23-9-3-10-24-65)66-25-11-4-12-26-66/h1-12,19-26,29-36,67-68,75-76H,13-18,27-28,37-58,85H2,(H,90,111)(H,91,112)(H,92,107)(H,93,108)(H,98,109)(H,99,110)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H4,86,87,94)(H4,88,89,95)(H2,96,102,117)(H2,97,103,118)/t67-,68-/m1/s1
InChIKeyLQKSBGRJEVVGPS-OQFFVEAFSA-N
XLogP1.04
TPSA531.32 Ų
H-Bond Donors19
H-Bond Acceptors16
Rotatable Bonds54
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.99
LogP ≤ 51.04
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1016

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 N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide with MolForge

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Related Compounds

N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide
CID 73346549
acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 161297647
N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid
CID 73355616
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 122705981
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide
CID 67615104
acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 162328795
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 54273169
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide?
The IUPAC name of N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide (CID 91898593) is N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide.
What is the SMILES notation for N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide?
The canonical SMILES for N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide is NCCN(CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1)CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide?
The InChIKey is LQKSBGRJEVVGPS-OQFFVEAFSA-N. The full InChI is InChI=1S/C84H116N22O12/c85-41-50-106(51-48-92-69(107)37-39-71(109)98-57-73(111)90-42-13-15-44-96-83(117)102-55-61-33-29-59(30-34-61)53-100-77(113)67(27-17-46-94-81(86)87)104-79(115)75(63-19-5-1-6-20-63)64-21-7-2-8-22-64)52-49-93-70(108)38-40-72(110)99-58-74(112)91-43-14-16-45-97-84(118)103-56-62-35-31-60(32-36-62)54-101-78(114)68(28-18-47-95-82(88)89)105-80(116)76(65-23-9-3-10-24-65)66-25-11-4-12-26-66/h1-12,19-26,29-36,67-68,75-76H,13-18,27-28,37-58,85H2,(H,90,111)(H,91,112)(H,92,107)(H,93,108)(H,98,109)(H,99,110)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H4,86,87,94)(H4,88,89,95)(H2,96,102,117)(H2,97,103,118)/t67-,68-/m1/s1.
What are the key properties of N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide?
N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide has a molecular weight of 1625.99 g/mol, XLogP of 1.04, 54 rotatable bonds, 19 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-aminoethyl-[2-[[4-[[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[4-[[4-[[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 91898593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).