(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C₅₀H₆₃N₉O₈ — CID 156535415

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 156535415) has the molecular formula C₅₀H₆₃N₉O₈ and a molecular weight of 918.11 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 156535415
• Molecular Formula: C₅₀H₆₃N₉O₈
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.48
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: Cc1c(Oc2ccc(C(C)(C)C)cc2)ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c1C
• InChI: InChI=1S/C50H63N9O8/c1-29-30(2)41(67-35-12-10-34(11-13-35)50(4,5)6)17-14-36(29)46(61)57-39(18-19-51)49(64)59(7)44-33-9-16-43(66-25-22-54)38(28-33)37-26-32(8-15-42(37)65-24-21-53)27-40(47(62)55-23-20-52)58-45(60)31(3)56-48(44)63/h8-17,26,28,31,39-40,44H,18-19,21-25,27,51,53-54H2,1-7H3,(H,55,62)(H,56,63)(H,57,61)(H,58,60)/t31-,39-,40-,44-/m0/s1
• InChIKey: OMYWPJLAIPUXGZ-JBGBSDFBSA-N
• XLogP: 3.57
• TPSA: 266.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 156535415) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is Cc1c(Oc2ccc(C(C)(C)C)cc2)ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c1C.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is OMYWPJLAIPUXGZ-JBGBSDFBSA-N. The full InChI is InChI=1S/C50H63N9O8/c1-29-30(2)41(67-35-12-10-34(11-13-35)50(4,5)6)17-14-36(29)46(61)57-39(18-19-51)49(64)59(7)44-33-9-16-43(66-25-22-54)38(28-33)37-26-32(8-15-42(37)65-24-21-53)27-40(47(62)55-23-20-52)58-45(60)31(3)56-48(44)63/h8-17,26,28,31,39-40,44H,18-19,21-25,27,51,53-54H2,1-7H3,(H,55,62)(H,56,63)(H,57,61)(H,58,60)/t31-,39-,40-,44-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 918.11 g/mol, XLogP of 3.57, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-tert-butylphenoxy)-2,3-dimethylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 156535415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156535415 — identifiers, structure, computed properties (public domain)

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