CID 164947126

C47H80B8N5O14PS — CID 164947126

IUPAC—
SMILESC.[B]B=S(=B[B])(B([B])[B])C(=O)CNC(=O)C(CC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(CC(C)C)C(=O)NCC(=O)P([B])C)CC(=O)CCC(CCC(=O)CCOCC)C(=O)NCCOCCOC)CC(C)C
InChIInChI=1S/C46H76B8N5O14PS.CH4/c1-8-72-17-15-36(60)12-9-32(43(67)55-16-18-73-20-19-71-6)10-13-37(61)23-33(11-14-40(64)56-26-38(62)24-34(21-30(2)3)45(69)58-28-41(65)74(7)51)44(68)57-27-39(63)25-35(22-31(4)5)46(70)59-29-42(66)75(52-47,53-48)54(49)50;/h30-35H,8-29H2,1-7H3,(H,55,67)(H,56,64)(H,57,68)(H,58,69)(H,59,70);1H4
InChIKeyCNUGJHXUNHXPET-UHFFFAOYSA-N
MW1088.71 g/mol
LogP0.42
Rot. Bonds43

About CID 164947126

CID 164947126 (PubChem CID 164947126) has the molecular formula C47H80B8N5O14PS and a molecular weight of 1088.71 g/mol.

Molecular Properties

Compound NameCID 164947126
PubChem CID164947126
Molecular FormulaC47H80B8N5O14PS
Molecular Weight1088.71 g/mol
Exact Mass1089.59
IUPAC Name—
SMILESC.[B]B=S(=B[B])(B([B])[B])C(=O)CNC(=O)C(CC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(CC(C)C)C(=O)NCC(=O)P([B])C)CC(=O)CCC(CCC(=O)CCOCC)C(=O)NCCOCCOC)CC(C)C
InChIInChI=1S/C46H76B8N5O14PS.CH4/c1-8-72-17-15-36(60)12-9-32(43(67)55-16-18-73-20-19-71-6)10-13-37(61)23-33(11-14-40(64)56-26-38(62)24-34(21-30(2)3)45(69)58-28-41(65)74(7)51)44(68)57-27-39(63)25-35(22-31(4)5)46(70)59-29-42(66)75(52-47,53-48)54(49)50;/h30-35H,8-29H2,1-7H3,(H,55,67)(H,56,64)(H,57,68)(H,58,69)(H,59,70);1H4
InChIKeyCNUGJHXUNHXPET-UHFFFAOYSA-N
XLogP0.42
TPSA275.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.71
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 165090885
CID 165090885
CID 165080344
CID 165080344
CID 165013760
CID 165013760
tris(7-acetyl-2-[4-(2-ethoxyethoxy)-3-oxobutyl]-N-ethyl-5,10-dioxoundecanamide);7-acetyl-2-[4-(2-ethoxyethoxy)-3-oxobutyl]-N-[2-(2-methoxyethoxy)ethyl]-5,10-dioxoundecanamide
CID 165048113
CID 165036985
CID 165036985
CID 165082892
CID 165082892
1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide
CID 174336699
hexatriacontan-18-yl (3S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-6-oxohexanoate
CID 58391284
(2R)-2-[3-[2-[2-[[(4R)-4-carboxy-7-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]-6-oxoheptanoyl]amino]ethoxy]ethoxy]-2-oxopropyl]-5-oxohexanoic acid
CID 160569275
4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid
CID 158737438
N-(2-methoxyethyl)-3-(3-methylbutoxy)propanamide
CID 166039715
(2R)-2-amino-N-[2-(2-methoxyethoxy)ethyl]-4-methylpentanamide
CID 104903353

Frequently Asked Questions

What is the IUPAC name of CID 164947126?
The IUPAC name of CID 164947126 (CID 164947126) is not available.
What is the SMILES notation for CID 164947126?
The canonical SMILES for CID 164947126 is C.[B]B=S(=B[B])(B([B])[B])C(=O)CNC(=O)C(CC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(CC(C)C)C(=O)NCC(=O)P([B])C)CC(=O)CCC(CCC(=O)CCOCC)C(=O)NCCOCCOC)CC(C)C.
What is the InChIKey of CID 164947126?
The InChIKey is CNUGJHXUNHXPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76B8N5O14PS.CH4/c1-8-72-17-15-36(60)12-9-32(43(67)55-16-18-73-20-19-71-6)10-13-37(61)23-33(11-14-40(64)56-26-38(62)24-34(21-30(2)3)45(69)58-28-41(65)74(7)51)44(68)57-27-39(63)25-35(22-31(4)5)46(70)59-29-42(66)75(52-47,53-48)54(49)50;/h30-35H,8-29H2,1-7H3,(H,55,67)(H,56,64)(H,57,68)(H,58,69)(H,59,70);1H4.
What are the key properties of CID 164947126?
CID 164947126 has a molecular weight of 1088.71 g/mol, XLogP of 0.42, 43 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164947126 is sourced from PubChem (CID 164947126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).