CID 165015576

C54H76B8N6O12PS — CID 165015576

IUPAC—
SMILES[B]B([B])B([B])B([B])SC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)P[B]C)NC(=O)CNC(=O)CCC)Cc1ccccc1
InChIInChI=1S/C54H76B8N6O12PS/c1-7-14-47(73)64-33-49(75)66-42(19-22-48(74)63-31-40(69)29-38(27-36-15-10-8-11-16-36)52(78)67-43(25-34(2)3)45(71)20-23-50(76)81-59-6)54(80)65-32-41(70)30-39(28-37-17-12-9-13-18-37)53(79)68-44(26-35(4)5)46(72)21-24-51(77)82-62(58)61(57)60(55)56/h8-13,15-18,34-35,38-39,42-44,81H,7,14,19-33H2,1-6H3,(H,63,74)(H,64,73)(H,65,80)(H,66,75)(H,67,78)(H,68,79)
InChIKeyUTBBXVVNTJCSTN-UHFFFAOYSA-N
MW1150.77 g/mol
LogP1.73
Rot. Bonds42

About CID 165015576

CID 165015576 (PubChem CID 165015576) has the molecular formula C54H76B8N6O12PS and a molecular weight of 1150.77 g/mol.

Molecular Properties

Compound NameCID 165015576
PubChem CID165015576
Molecular FormulaC54H76B8N6O12PS
Molecular Weight1150.77 g/mol
Exact Mass1151.57
IUPAC Name—
SMILES[B]B([B])B([B])B([B])SC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)P[B]C)NC(=O)CNC(=O)CCC)Cc1ccccc1
InChIInChI=1S/C54H76B8N6O12PS/c1-7-14-47(73)64-33-49(75)66-42(19-22-48(74)63-31-40(69)29-38(27-36-15-10-8-11-16-36)52(78)67-43(25-34(2)3)45(71)20-23-50(76)81-59-6)54(80)65-32-41(70)30-39(28-37-17-12-9-13-18-37)53(79)68-44(26-35(4)5)46(72)21-24-51(77)82-62(58)61(57)60(55)56/h8-13,15-18,34-35,38-39,42-44,81H,7,14,19-33H2,1-6H3,(H,63,74)(H,64,73)(H,65,80)(H,66,75)(H,67,78)(H,68,79)
InChIKeyUTBBXVVNTJCSTN-UHFFFAOYSA-N
XLogP1.73
TPSA277.02 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.77
LogP ≤ 51.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

CID 165074544
CID 165074544
CID 165013760
CID 165013760
CID 165082988
CID 165082988
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
2-[3-[[5-[(5-amino-2-benzyl-4-oxopentanoyl)amino]-7-methyl-4-oxooctanoyl]amino]propoxy]ethyl N-[4-benzyl-5-[[2-methyl-8-(3-methylperoxypropylamino)-5,8-dioxooctan-4-yl]amino]-2,5-dioxopentyl]carbamate;ethene
CID 157331455
5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid
CID 161276005
tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate
CID 158516121
N-[2-[[(4R)-5-[[(2S,5R)-5-acetyl-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]hexadecanamide
CID 58528646
CID 165080344
CID 165080344
methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
CID 161215718
acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene
CID 167551822
(2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid
CID 158758325

Frequently Asked Questions

What is the IUPAC name of CID 165015576?
The IUPAC name of CID 165015576 (CID 165015576) is not available.
What is the SMILES notation for CID 165015576?
The canonical SMILES for CID 165015576 is [B]B([B])B([B])B([B])SC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)P[B]C)NC(=O)CNC(=O)CCC)Cc1ccccc1.
What is the InChIKey of CID 165015576?
The InChIKey is UTBBXVVNTJCSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76B8N6O12PS/c1-7-14-47(73)64-33-49(75)66-42(19-22-48(74)63-31-40(69)29-38(27-36-15-10-8-11-16-36)52(78)67-43(25-34(2)3)45(71)20-23-50(76)81-59-6)54(80)65-32-41(70)30-39(28-37-17-12-9-13-18-37)53(79)68-44(26-35(4)5)46(72)21-24-51(77)82-62(58)61(57)60(55)56/h8-13,15-18,34-35,38-39,42-44,81H,7,14,19-33H2,1-6H3,(H,63,74)(H,64,73)(H,65,80)(H,66,75)(H,67,78)(H,68,79).
What are the key properties of CID 165015576?
CID 165015576 has a molecular weight of 1150.77 g/mol, XLogP of 1.73, 42 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165015576 is sourced from PubChem (CID 165015576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).