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

C44H71N9O9S — CID 163975709

About (8S,11S,14S)-14-[[(2S)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 163975709) has the molecular formula C44H71N9O9S and a molecular weight of 902.17 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 163975709
• Molecular Formula: C44H71N9O9S
• Molecular Weight: 902.17 g/mol
• Exact Mass: 901.51
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCCCCC(N)CS(=O)(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C44H71N9O9S/c1-6-7-8-9-10-13-33(48)27-63(59,60)52-36(14-11-12-19-45)44(58)53(5)40-32-16-18-39(62-23-21-47)35(26-32)34-24-31(15-17-38(34)61-22-20-46)25-37(42(56)49-28(2)30(4)54)51-41(55)29(3)50-43(40)57/h15-18,24,26,28-29,33,36-37,40,52H,6-14,19-23,25,27,45-48H2,1-5H3,(H,49,56)(H,50,57)(H,51,55)/t28-,29-,33?,36-,37-,40-/m0/s1
• InChIKey: STYCLYWUTNYPRX-RZBNOVNYSA-N
• XLogP: 1.27
• TPSA: 293.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.17
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 163975709) is (8S,11S,14S)-14-[[(2S)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCC(N)CS(=O)(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

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

The InChIKey is STYCLYWUTNYPRX-RZBNOVNYSA-N. The full InChI is InChI=1S/C44H71N9O9S/c1-6-7-8-9-10-13-33(48)27-63(59,60)52-36(14-11-12-19-45)44(58)53(5)40-32-16-18-39(62-23-21-47)35(26-32)34-24-31(15-17-38(34)61-22-20-46)25-37(42(56)49-28(2)30(4)54)51-41(55)29(3)50-43(40)57/h15-18,24,26,28-29,33,36-37,40,52H,6-14,19-23,25,27,45-48H2,1-5H3,(H,49,56)(H,50,57)(H,51,55)/t28-,29-,33?,36-,37-,40-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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 902.17 g/mol, XLogP of 1.27, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-(2-aminononylsulfonylamino)hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-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 163975709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).