CID 165090885

C46H73B8N6O14PS — CID 165090885

IUPAC—
SMILES[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(CC(=O)CNC(=O)C(CC(=O)CN)CC(C)C)C(=O)O)CC(C)C
InChIInChI=1S/C46H73B8N6O14PS/c1-26(2)12-31(17-35(62)20-55)43(70)58-22-36(63)16-30(46(73)74)8-10-34(61)15-29(9-11-39(66)56-21-37(64)18-32(13-27(3)4)44(71)59-24-40(67)75(7)51)42(69)57-23-38(65)19-33(14-28(5)6)45(72)60-25-41(68)76(52-47,53-48)54(49)50/h26-33H,8-25,55H2,1-7H3,(H,56,66)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,73,74)
InChIKeyZZQZGBIBWWACNJ-UHFFFAOYSA-N
MW1083.65 g/mol
LogP-1.03
Rot. Bonds40

About CID 165090885

CID 165090885 (PubChem CID 165090885) has the molecular formula C46H73B8N6O14PS and a molecular weight of 1083.65 g/mol.

Molecular Properties

Compound NameCID 165090885
PubChem CID165090885
Molecular FormulaC46H73B8N6O14PS
Molecular Weight1083.65 g/mol
Exact Mass1084.54
IUPAC Name—
SMILES[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(CC(=O)CNC(=O)C(CC(=O)CN)CC(C)C)C(=O)O)CC(C)C
InChIInChI=1S/C46H73B8N6O14PS/c1-26(2)12-31(17-35(62)20-55)43(70)58-22-36(63)16-30(46(73)74)8-10-34(61)15-29(9-11-39(66)56-21-37(64)18-32(13-27(3)4)44(71)59-24-40(67)75(7)51)42(69)57-23-38(65)19-33(14-28(5)6)45(72)60-25-41(68)76(52-47,53-48)54(49)50/h26-33H,8-25,55H2,1-7H3,(H,56,66)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,73,74)
InChIKeyZZQZGBIBWWACNJ-UHFFFAOYSA-N
XLogP-1.03
TPSA328.31 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.65
LogP ≤ 5-1.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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

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CID 165082988
6-amino-N-(2-amino-2-oxoethyl)-4-methylidene-2-(2-methylpropyl)hexanamide
CID 90253936
(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159386934
(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159386935
(3R,5S)-1-N,3-N,5-N,7-N-tetrakis(2-methylpropyl)heptane-1,3,5,7-tetracarboxamide
CID 102254878
CID 165082892
CID 165082892
(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid
CID 58214499
(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877

Frequently Asked Questions

What is the IUPAC name of CID 165090885?
The IUPAC name of CID 165090885 (CID 165090885) is not available.
What is the SMILES notation for CID 165090885?
The canonical SMILES for CID 165090885 is [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(CC(=O)CNC(=O)C(CC(=O)CN)CC(C)C)C(=O)O)CC(C)C.
What is the InChIKey of CID 165090885?
The InChIKey is ZZQZGBIBWWACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73B8N6O14PS/c1-26(2)12-31(17-35(62)20-55)43(70)58-22-36(63)16-30(46(73)74)8-10-34(61)15-29(9-11-39(66)56-21-37(64)18-32(13-27(3)4)44(71)59-24-40(67)75(7)51)42(69)57-23-38(65)19-33(14-28(5)6)45(72)60-25-41(68)76(52-47,53-48)54(49)50/h26-33H,8-25,55H2,1-7H3,(H,56,66)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,73,74).
What are the key properties of CID 165090885?
CID 165090885 has a molecular weight of 1083.65 g/mol, XLogP of -1.03, 40 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165090885 is sourced from PubChem (CID 165090885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).