[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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

C76H100N16O14 — CID 167591669

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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

[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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 167591669) has the molecular formula C76H100N16O14 and a molecular weight of 1461.73 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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.

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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
• PubChem CID: 167591669
• Molecular Formula: C76H100N16O14
• Molecular Weight: 1461.73 g/mol
• Exact Mass: 1460.76
• 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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
• SMILES: CCCCCNc1nc(C)nc2ccn(Cc3ccc(CN4CC5(C4)CN(C(=O)OCc4ccc(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)cc4)CCO5)cc3OC)c12
• InChI: InChI=1S/C76H100N16O14/c1-6-7-12-29-79-71-70-60(81-52(4)82-71)27-32-90(70)45-56-22-19-54(43-63(56)100-5)44-89-48-76(49-89)50-91(33-36-106-76)75(99)105-47-53-20-23-57(24-21-53)83-72(96)61(17-13-30-80-74(77)98)84-73(97)67(51(2)3)85-65(94)28-34-101-37-39-103-41-42-104-40-38-102-35-31-78-64(93)25-26-66(95)92-46-55-14-8-9-15-58(55)68-69(87-88-86-68)59-16-10-11-18-62(59)92/h8-11,14-16,18-24,27,32,43,51,61,67H,6-7,12-13,17,25-26,28-31,33-42,44-50H2,1-5H3,(H,78,93)(H,83,96)(H,84,97)(H,85,94)(H3,77,80,98)(H,79,81,82)(H,86,87,88)/t61-,67-/m0/s1
• InChIKey: YOJDZUPZMCJFCP-FLCRXJHESA-N
• XLogP: 6.99
• TPSA: 364.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.73
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 167591669) 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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.

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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is CCCCCNc1nc(C)nc2ccn(Cc3ccc(CN4CC5(C4)CN(C(=O)OCc4ccc(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)cc4)CCO5)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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

The InChIKey is YOJDZUPZMCJFCP-FLCRXJHESA-N. The full InChI is InChI=1S/C76H100N16O14/c1-6-7-12-29-79-71-70-60(81-52(4)82-71)27-32-90(70)45-56-22-19-54(43-63(56)100-5)44-89-48-76(49-89)50-91(33-36-106-76)75(99)105-47-53-20-23-57(24-21-53)83-72(96)61(17-13-30-80-74(77)98)84-73(97)67(51(2)3)85-65(94)28-34-101-37-39-103-41-42-104-40-38-102-35-31-78-64(93)25-26-66(95)92-46-55-14-8-9-15-58(55)68-69(87-88-86-68)59-16-10-11-18-62(59)92/h8-11,14-16,18-24,27,32,43,51,61,67H,6-7,12-13,17,25-26,28-31,33-42,44-50H2,1-5H3,(H,78,93)(H,83,96)(H,84,97)(H,85,94)(H3,77,80,98)(H,79,81,82)(H,86,87,88)/t61-,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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

[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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 1461.73 g/mol, XLogP of 6.99, 40 rotatable bonds, 8 hydrogen bond donors, and 21 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-[[3-methoxy-4-[[2-methyl-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 167591669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).