(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide

C54H74N6O12 — CID 157362980

About (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide

(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide (PubChem CID 157362980) has the molecular formula C54H74N6O12 and a molecular weight of 999.22 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide
• PubChem CID: 157362980
• Molecular Formula: C54H74N6O12
• Molecular Weight: 999.22 g/mol
• Exact Mass: 998.54
• IUPAC Name: (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide
• SMILES: CCCCCCc1ccc(C(=O)C[C@@H](CCN[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C54H74N6O12/c1-5-6-7-8-10-34-12-15-38(32(2)25-34)43(63)30-37(18-22-58-48-51(66)50(65)47(31-61)72-54(48)69)53(68)60(4)49-36-14-17-46(71-24-21-57)40(29-36)39-27-35(13-16-45(39)70-23-20-56)28-41(42(62)11-9-19-55)59-52(67)33(3)26-44(49)64/h12-17,25,27,29,33,37,41,47-51,54,58,61,65-66,69H,5-11,18,20-24,26,28,30-31,56-57H2,1-4H3,(H,59,67)/t33-,37-,41+,47-,48-,49+,50-,51-,54+/m1/s1
• InChIKey: NCXTVYGNSHJQLH-FQPUYAKUSA-N
• XLogP: 3.14
• TPSA: 297.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.22
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide (CID 157362980) is (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide is CCCCCCc1ccc(C(=O)C[C@@H](CCN[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide?

The InChIKey is NCXTVYGNSHJQLH-FQPUYAKUSA-N. The full InChI is InChI=1S/C54H74N6O12/c1-5-6-7-8-10-34-12-15-38(32(2)25-34)43(63)30-37(18-22-58-48-51(66)50(65)47(31-61)72-54(48)69)53(68)60(4)49-36-14-17-46(71-24-21-57)40(29-36)39-27-35(13-16-45(39)70-23-20-56)28-41(42(62)11-9-19-55)59-52(67)33(3)26-44(49)64/h12-17,25,27,29,33,37,41,47-51,54,58,61,65-66,69H,5-11,18,20-24,26,28,30-31,56-57H2,1-4H3,(H,59,67)/t33-,37-,41+,47-,48-,49+,50-,51-,54+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide?

(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide has a molecular weight of 999.22 g/mol, XLogP of 3.14, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide is sourced from PubChem (CID 157362980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).