2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

C72H117N12O20P — CID 166809905

IUPAC2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
SMILESCC(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCOCCP(=O)(O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C(C)C)c2ccccc21)C(C)C
InChIInChI=1S/C72H117N12O20P/c1-51(2)66(72(91)75-54(7)70(89)52(3)4)77-71(90)58(20-15-16-27-73-64(87)50-104-61-23-10-8-9-22-60-68(61)79-80-83(60)29-32-97-35-38-100-41-42-101-43-44-102-45-46-103-47-48-105(92,93)94)76-63(86)26-30-95-33-36-98-39-40-99-37-34-96-31-28-74-62(85)24-25-65(88)82-49-55-17-11-12-18-56(55)69-67(78-81-84(69)53(5)6)57-19-13-14-21-59(57)82/h11-14,17-19,21,51-54,58,61,66,78-81H,8-10,15-16,20,22-50H2,1-7H3,(H,73,87)(H,74,85)(H,75,91)(H,76,86)(H,77,90)(H2,92,93,94)/t54-,58+,61?,66-/m0/s1
InChIKeyBZLHUUOEJDRUBB-UYNIBEDCSA-N
MW1501.77 g/mol
LogP3.23
Rot. Bonds53

About 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 166809905) has the molecular formula C72H117N12O20P and a molecular weight of 1501.77 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
PubChem CID166809905
Molecular FormulaC72H117N12O20P
Molecular Weight1501.77 g/mol
Exact Mass1500.82
IUPAC Name2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
SMILESCC(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCOCCP(=O)(O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C(C)C)c2ccccc21)C(C)C
InChIInChI=1S/C72H117N12O20P/c1-51(2)66(72(91)75-54(7)70(89)52(3)4)77-71(90)58(20-15-16-27-73-64(87)50-104-61-23-10-8-9-22-60-68(61)79-80-83(60)29-32-97-35-38-100-41-42-101-43-44-102-45-46-103-47-48-105(92,93)94)76-63(86)26-30-95-33-36-98-39-40-99-37-34-96-31-28-74-62(85)24-25-65(88)82-49-55-17-11-12-18-56(55)69-67(78-81-84(69)53(5)6)57-19-13-14-21-59(57)82/h11-14,17-19,21,51-54,58,61,66,78-81H,8-10,15-16,20,22-50H2,1-7H3,(H,73,87)(H,74,85)(H,75,91)(H,76,86)(H,77,90)(H2,92,93,94)/t54-,58+,61?,66-/m0/s1
InChIKeyBZLHUUOEJDRUBB-UYNIBEDCSA-N
XLogP3.23
TPSA387.31 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds53
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.77
LogP ≤ 53.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (CID 166809905) is 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is CC(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCOCCP(=O)(O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C(C)C)c2ccccc21)C(C)C.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?
The InChIKey is BZLHUUOEJDRUBB-UYNIBEDCSA-N. The full InChI is InChI=1S/C72H117N12O20P/c1-51(2)66(72(91)75-54(7)70(89)52(3)4)77-71(90)58(20-15-16-27-73-64(87)50-104-61-23-10-8-9-22-60-68(61)79-80-83(60)29-32-97-35-38-100-41-42-101-43-44-102-45-46-103-47-48-105(92,93)94)76-63(86)26-30-95-33-36-98-39-40-99-37-34-96-31-28-74-62(85)24-25-65(88)82-49-55-17-11-12-18-56(55)69-67(78-81-84(69)53(5)6)57-19-13-14-21-59(57)82/h11-14,17-19,21,51-54,58,61,66,78-81H,8-10,15-16,20,22-50H2,1-7H3,(H,73,87)(H,74,85)(H,75,91)(H,76,86)(H,77,90)(H2,92,93,94)/t54-,58+,61?,66-/m0/s1.
What are the key properties of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?
2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 1501.77 g/mol, XLogP of 3.23, 53 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-5-[3-[2-[2-[2-[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 166809905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).