N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide

C118H214N8O19 — CID 89285376

About N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide

N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide (PubChem CID 89285376) has the molecular formula C118H214N8O19 and a molecular weight of 2049.05 g/mol. Its IUPAC name is N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide.

Molecular Properties

• Compound Name: N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide
• PubChem CID: 89285376
• Molecular Formula: C118H214N8O19
• Molecular Weight: 2049.05 g/mol
• Exact Mass: 2047.60
• IUPAC Name: N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide
• SMILES: CC1=C(CCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCC2=C(C)CCCC2(C)C)C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCC2=C(C)CCCC2(C)C)NC(=O)CCCCCCCCC2=C(C)CCCC2(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C118H214N8O19/c1-97-49-41-65-115(5,6)101(97)53-29-21-13-17-25-33-59-107(127)119-69-39-37-57-105(125-111(131)61-35-27-19-15-23-31-55-103-99(3)51-43-67-117(103,9)10)113(133)123-73-47-77-137-83-89-141-87-81-135-75-45-71-121-109(129)63-79-139-85-91-143-93-95-145-96-94-144-92-86-140-80-64-110(130)122-72-46-76-136-82-88-142-90-84-138-78-48-74-124-114(134)106(126-112(132)62-36-28-20-16-24-32-56-104-100(4)52-44-68-118(104,11)12)58-38-40-70-120-108(128)60-34-26-18-14-22-30-54-102-98(2)50-42-66-116(102,7)8/h105-106H,13-96H2,1-12H3,(H,119,127)(H,120,128)(H,121,129)(H,122,130)(H,123,133)(H,124,134)(H,125,131)(H,126,132)/t105-,106-/m0/s1
• InChIKey: RRIZAOGGQUBGNA-UGTGAUQNSA-N
• XLogP: 22.11
• TPSA: 334.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 96
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.05
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide?

The IUPAC name of N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide (CID 89285376) is N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide.

What is the SMILES notation for N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide?

The canonical SMILES for N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide is CC1=C(CCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCC2=C(C)CCCC2(C)C)C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCC2=C(C)CCCC2(C)C)NC(=O)CCCCCCCCC2=C(C)CCCC2(C)C)C(C)(C)CCC1.

What is the InChIKey of N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide?

The InChIKey is RRIZAOGGQUBGNA-UGTGAUQNSA-N. The full InChI is InChI=1S/C118H214N8O19/c1-97-49-41-65-115(5,6)101(97)53-29-21-13-17-25-33-59-107(127)119-69-39-37-57-105(125-111(131)61-35-27-19-15-23-31-55-103-99(3)51-43-67-117(103,9)10)113(133)123-73-47-77-137-83-89-141-87-81-135-75-45-71-121-109(129)63-79-139-85-91-143-93-95-145-96-94-144-92-86-140-80-64-110(130)122-72-46-76-136-82-88-142-90-84-138-78-48-74-124-114(134)106(126-112(132)62-36-28-20-16-24-32-56-104-100(4)52-44-68-118(104,11)12)58-38-40-70-120-108(128)60-34-26-18-14-22-30-54-102-98(2)50-42-66-116(102,7)8/h105-106H,13-96H2,1-12H3,(H,119,127)(H,120,128)(H,121,129)(H,122,130)(H,123,133)(H,124,134)(H,125,131)(H,126,132)/t105-,106-/m0/s1.

What are the key properties of N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide?

N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide has a molecular weight of 2049.05 g/mol, XLogP of 22.11, 96 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide is sourced from PubChem (CID 89285376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).