[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

C76H106N14O14 — CID 155400459

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 155400459) has the molecular formula C76H106N14O14 and a molecular weight of 1439.77 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
• PubChem CID: 155400459
• Molecular Formula: C76H106N14O14
• Molecular Weight: 1439.77 g/mol
• Exact Mass: 1438.80
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
• SMILES: CCCCCNc1nc(N)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)N(Cc6ccccc6CC)c6ccccc6C)C(C)C)cc4)CCO5)cc3OC)c12
• InChI: InChI=1S/C76H106N14O14/c1-7-9-14-31-80-70-69-61(84-73(77)86-70)29-34-88(69)47-59-24-21-56(45-64(59)98-6)46-87-50-76(51-87)52-89(35-38-104-76)75(97)103-49-55-22-25-60(26-23-55)82-71(94)62(19-15-32-81-74(78)96)83-72(95)68(53(3)4)85-66(92)30-36-99-39-41-101-43-44-102-42-40-100-37-33-79-65(91)27-28-67(93)90(63-20-13-10-16-54(63)5)48-58-18-12-11-17-57(58)8-2/h10-13,16-18,20-26,29,34,45,53,62,68H,7-9,14-15,19,27-28,30-33,35-44,46-52H2,1-6H3,(H,79,91)(H,82,94)(H,83,95)(H,85,92)(H3,78,81,96)(H3,77,80,84,86)/t62-,68-/m0/s1
• InChIKey: JJJYPMKRFWYYOF-JUEFVQERSA-N
• XLogP: 7.37
• TPSA: 348.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1439.77
LogP ≤ 5	7.37
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)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 155400459) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is CCCCCNc1nc(N)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)N(Cc6ccccc6CC)c6ccccc6C)C(C)C)cc4)CCO5)cc3OC)c12.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

The InChIKey is JJJYPMKRFWYYOF-JUEFVQERSA-N. The full InChI is InChI=1S/C76H106N14O14/c1-7-9-14-31-80-70-69-61(84-73(77)86-70)29-34-88(69)47-59-24-21-56(45-64(59)98-6)46-87-50-76(51-87)52-89(35-38-104-76)75(97)103-49-55-22-25-60(26-23-55)82-71(94)62(19-15-32-81-74(78)96)83-72(95)68(53(3)4)85-66(92)30-36-99-39-41-101-43-44-102-42-40-100-37-33-79-65(91)27-28-67(93)90(63-20-13-10-16-54(63)5)48-58-18-12-11-17-57(58)8-2/h10-13,16-18,20-26,29,34,45,53,62,68H,7-9,14-15,19,27-28,30-33,35-44,46-52H2,1-6H3,(H,79,91)(H,82,94)(H,83,95)(H,85,92)(H3,78,81,96)(H3,77,80,84,86)/t62-,68-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 1439.77 g/mol, XLogP of 7.37, 44 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)-2-[3-[2-[2-[2-[2-[[4-[N-[(2-ethylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 155400459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).