[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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate

C74H97N15O13 — CID 167591668

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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate

[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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate (PubChem CID 167591668) has the molecular formula C74H97N15O13 and a molecular weight of 1404.68 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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate.

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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate
• PubChem CID: 167591668
• Molecular Formula: C74H97N15O13
• Molecular Weight: 1404.68 g/mol
• Exact Mass: 1403.74
• 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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate
• SMILES: CCCCCNc1nc(C)nc2ccn(Cc3ccc(CN4CC(CC(=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/C74H97N15O13/c1-6-7-12-29-77-71-70-59(79-50(4)80-71)27-32-88(70)46-55-22-19-52(41-62(55)97-5)43-87-44-53(45-87)42-66(93)102-48-51-20-23-56(24-21-51)81-72(94)60(17-13-30-78-74(75)96)82-73(95)67(49(2)3)83-64(91)28-33-98-35-37-100-39-40-101-38-36-99-34-31-76-63(90)25-26-65(92)89-47-54-14-8-9-15-57(54)68-69(85-86-84-68)58-16-10-11-18-61(58)89/h8-11,14-16,18-24,27,32,41,49,53,60,67H,6-7,12-13,17,25-26,28-31,33-40,42-48H2,1-5H3,(H,76,90)(H,81,94)(H,82,95)(H,83,91)(H3,75,78,96)(H,77,79,80)(H,84,85,86)/t60-,67-/m0/s1
• InChIKey: YQWTTXQVJZZMLG-REZOGGBDSA-N
• XLogP: 7.33
• TPSA: 351.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1404.68
LogP ≤ 5	7.33
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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate?

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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate (CID 167591668) 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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate.

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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate?

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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate is CCCCCNc1nc(C)nc2ccn(Cc3ccc(CN4CC(CC(=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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate?

The InChIKey is YQWTTXQVJZZMLG-REZOGGBDSA-N. The full InChI is InChI=1S/C74H97N15O13/c1-6-7-12-29-77-71-70-59(79-50(4)80-71)27-32-88(70)46-55-22-19-52(41-62(55)97-5)43-87-44-53(45-87)42-66(93)102-48-51-20-23-56(24-21-51)81-72(94)60(17-13-30-78-74(75)96)82-73(95)67(49(2)3)83-64(91)28-33-98-35-37-100-39-40-101-38-36-99-34-31-76-63(90)25-26-65(92)89-47-54-14-8-9-15-57(54)68-69(85-86-84-68)58-16-10-11-18-61(58)89/h8-11,14-16,18-24,27,32,41,49,53,60,67H,6-7,12-13,17,25-26,28-31,33-40,42-48H2,1-5H3,(H,76,90)(H,81,94)(H,82,95)(H,83,91)(H3,75,78,96)(H,77,79,80)(H,84,85,86)/t60-,67-/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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate?

[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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate has a molecular weight of 1404.68 g/mol, XLogP of 7.33, 42 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 2-[1-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]azetidin-3-yl]acetate is sourced from PubChem (CID 167591668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).