CID 165080344

C144H205B3N17O35P3 — CID 165080344

IUPAC—

SMILES[B]P(C)C(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(NC(=O)CNC(=O)CCC(NC(=O)CCC(CC(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)COCCOCC)CC(C)C)C(=O)NCCOCCOC)C(=O)NCC(=O)NC(CCC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)P([B])C)C(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)NCC(C)=O)C(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)NCC(=O)P([B])C)CC(C)C

InChIInChI=1S/C144H205B3N17O35P3/c1-17-197-65-66-199-89-108(168)48-57-128(179)160-114(73-97-35-25-19-26-36-97)122(173)79-103(68-91(4)5)139(190)151-83-109(169)77-101(137(188)148-61-62-198-64-63-196-13)43-54-126(177)158-112(142(193)152-85-133(184)157-111(120(171)53-60-131(182)161-115(74-98-37-27-20-28-38-98)121(172)78-102(67-90(2)3)138(189)150-82-95(12)165)50-45-107(167)47-56-129(180)163-118(76-100-41-31-22-32-42-100)144(195)164-117(71-94(10)11)143(194)155-88-136(187)202(16)147)51-58-125(176)149-84-132(183)156-110(119(170)52-59-130(181)162-116(75-99-39-29-21-30-40-99)124(175)81-105(70-93(8)9)141(192)154-87-135(186)201(15)146)49-44-106(166)46-55-127(178)159-113(72-96-33-23-18-24-34-96)123(174)80-104(69-92(6)7)140(191)153-86-134(185)200(14)145/h18-42,90-94,101-105,110-118H,17,43-89H2,1-16H3,(H,148,188)(H,149,176)(H,150,189)(H,151,190)(H,152,193)(H,153,191)(H,154,192)(H,155,194)(H,156,183)(H,157,184)(H,158,177)(H,159,178)(H,160,179)(H,161,182)(H,162,181)(H,163,180)(H,164,195)

InChIKeyVPRXRBHGEVIQRN-UHFFFAOYSA-N

MW2859.67 g/mol

LogP6.94

Rot. Bonds109

About CID 165080344

CID 165080344 (PubChem CID 165080344) has the molecular formula C144H205B3N17O35P3 and a molecular weight of 2859.67 g/mol.

Molecular Properties

Compound Name	CID 165080344
PubChem CID	165080344
Molecular Formula	C144H205B3N17O35P3
Molecular Weight	2859.67 g/mol
Exact Mass	2858.43
IUPAC Name	—
SMILES	[B]P(C)C(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(NC(=O)CNC(=O)CCC(NC(=O)CCC(CC(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)COCCOCC)CC(C)C)C(=O)NCCOCCOC)C(=O)NCC(=O)NC(CCC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)P([B])C)C(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)NCC(C)=O)C(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)NCC(=O)P([B])C)CC(C)C
InChI	InChI=1S/C144H205B3N17O35P3/c1-17-197-65-66-199-89-108(168)48-57-128(179)160-114(73-97-35-25-19-26-36-97)122(173)79-103(68-91(4)5)139(190)151-83-109(169)77-101(137(188)148-61-62-198-64-63-196-13)43-54-126(177)158-112(142(193)152-85-133(184)157-111(120(171)53-60-131(182)161-115(74-98-37-27-20-28-38-98)121(172)78-102(67-90(2)3)138(189)150-82-95(12)165)50-45-107(167)47-56-129(180)163-118(76-100-41-31-22-32-42-100)144(195)164-117(71-94(10)11)143(194)155-88-136(187)202(16)147)51-58-125(176)149-84-132(183)156-110(119(170)52-59-130(181)162-116(75-99-39-29-21-30-40-99)124(175)81-105(70-93(8)9)141(192)154-87-135(186)201(15)146)49-44-106(166)46-55-127(178)159-113(72-96-33-23-18-24-34-96)123(174)80-104(69-92(6)7)140(191)153-86-134(185)200(14)145/h18-42,90-94,101-105,110-118H,17,43-89H2,1-16H3,(H,148,188)(H,149,176)(H,150,189)(H,151,190)(H,152,193)(H,153,191)(H,154,192)(H,155,194)(H,156,183)(H,157,184)(H,158,177)(H,159,178)(H,160,179)(H,161,182)(H,162,181)(H,163,180)(H,164,195)
InChIKey	VPRXRBHGEVIQRN-UHFFFAOYSA-N
XLogP	6.94
TPSA	770.60 Å²
H-Bond Donors	17
H-Bond Acceptors	35
Rotatable Bonds	109
Heavy Atoms	202
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2859.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 165080344?

The IUPAC name of CID 165080344 (CID 165080344) is not available.

What is the SMILES notation for CID 165080344?

The canonical SMILES for CID 165080344 is [B]P(C)C(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(NC(=O)CNC(=O)CCC(NC(=O)CCC(CC(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)COCCOCC)CC(C)C)C(=O)NCCOCCOC)C(=O)NCC(=O)NC(CCC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)P([B])C)C(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)NCC(C)=O)C(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)NCC(=O)P([B])C)CC(C)C.

What is the InChIKey of CID 165080344?

The InChIKey is VPRXRBHGEVIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H205B3N17O35P3/c1-17-197-65-66-199-89-108(168)48-57-128(179)160-114(73-97-35-25-19-26-36-97)122(173)79-103(68-91(4)5)139(190)151-83-109(169)77-101(137(188)148-61-62-198-64-63-196-13)43-54-126(177)158-112(142(193)152-85-133(184)157-111(120(171)53-60-131(182)161-115(74-98-37-27-20-28-38-98)121(172)78-102(67-90(2)3)138(189)150-82-95(12)165)50-45-107(167)47-56-129(180)163-118(76-100-41-31-22-32-42-100)144(195)164-117(71-94(10)11)143(194)155-88-136(187)202(16)147)51-58-125(176)149-84-132(183)156-110(119(170)52-59-130(181)162-116(75-99-39-29-21-30-40-99)124(175)81-105(70-93(8)9)141(192)154-87-135(186)201(15)146)49-44-106(166)46-55-127(178)159-113(72-96-33-23-18-24-34-96)123(174)80-104(69-92(6)7)140(191)153-86-134(185)200(14)145/h18-42,90-94,101-105,110-118H,17,43-89H2,1-16H3,(H,148,188)(H,149,176)(H,150,189)(H,151,190)(H,152,193)(H,153,191)(H,154,192)(H,155,194)(H,156,183)(H,157,184)(H,158,177)(H,159,178)(H,160,179)(H,161,182)(H,162,181)(H,163,180)(H,164,195).

What are the key properties of CID 165080344?

CID 165080344 has a molecular weight of 2859.67 g/mol, XLogP of 6.94, 109 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165080344 is sourced from PubChem (CID 165080344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).