[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate

C74H98N16O13 — CID 167587094

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 167587094) has the molecular formula C74H98N16O13 and a molecular weight of 1419.70 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate
• PubChem CID: 167587094
• Molecular Formula: C74H98N16O13
• Molecular Weight: 1419.70 g/mol
• Exact Mass: 1418.75
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate
• SMILES: CCCCCNc1nc(C)nc2ccn(Cc3ccc(CN4CC(N(C)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N6Cc7ccccc7-c7n[nH]nc7-c7ccccc76)C(C)C)cc5)C4)cc3OC)c12
• InChI: InChI=1S/C74H98N16O13/c1-7-8-13-30-77-70-69-59(79-50(4)80-70)28-33-89(69)44-54-23-20-52(42-62(54)98-6)43-88-46-56(47-88)87(5)74(97)103-48-51-21-24-55(25-22-51)81-71(94)60(18-14-31-78-73(75)96)82-72(95)66(49(2)3)83-64(92)29-34-99-36-38-101-40-41-102-39-37-100-35-32-76-63(91)26-27-65(93)90-45-53-15-9-10-16-57(53)67-68(85-86-84-67)58-17-11-12-19-61(58)90/h9-12,15-17,19-25,28,33,42,49,56,60,66H,7-8,13-14,18,26-27,29-32,34-41,43-48H2,1-6H3,(H,76,91)(H,81,94)(H,82,95)(H,83,92)(H3,75,78,96)(H,77,79,80)(H,84,85,86)/t60-,66-/m0/s1
• InChIKey: JEJKJLREBPAJJJ-IOMKSPMGSA-N
• XLogP: 7.22
• TPSA: 355.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.70
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate (CID 167587094) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate is CCCCCNc1nc(C)nc2ccn(Cc3ccc(CN4CC(N(C)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N6Cc7ccccc7-c7n[nH]nc7-c7ccccc76)C(C)C)cc5)C4)cc3OC)c12.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate?

The InChIKey is JEJKJLREBPAJJJ-IOMKSPMGSA-N. The full InChI is InChI=1S/C74H98N16O13/c1-7-8-13-30-77-70-69-59(79-50(4)80-70)28-33-89(69)44-54-23-20-52(42-62(54)98-6)43-88-46-56(47-88)87(5)74(97)103-48-51-21-24-55(25-22-51)81-71(94)60(18-14-31-78-73(75)96)82-72(95)66(49(2)3)83-64(92)29-34-99-36-38-101-40-41-102-39-37-100-35-32-76-63(91)26-27-65(93)90-45-53-15-9-10-16-57(53)67-68(85-86-84-67)58-17-11-12-19-61(58)90/h9-12,15-17,19-25,28,33,42,49,56,60,66H,7-8,13-14,18,26-27,29-32,34-41,43-48H2,1-6H3,(H,76,91)(H,81,94)(H,82,95)(H,83,92)(H3,75,78,96)(H,77,79,80)(H,84,85,86)/t60-,66-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 1419.70 g/mol, XLogP of 7.22, 41 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 167587094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).