CID 165074544

C47H63B14N5O10S2 — CID 165074544

IUPAC—
SMILES[B]B=S(=B[B])(B([B])[B])C(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)S(=B[B])(=B[B])B([B])[B])Cc1ccccc1
InChIInChI=1S/C47H63B14N5O10S2/c1-29(2)21-38(40(69)16-19-43(72)77(56-48,57-49)60(52)53)65-45(74)33(23-31-11-7-5-8-12-31)25-35(67)27-63-42(71)18-15-37(62)47(76)64-28-36(68)26-34(24-32-13-9-6-10-14-32)46(75)66-39(22-30(3)4)41(70)17-20-44(73)78(58-50,59-51)61(54)55/h5-14,29-30,33-34,37-39H,15-28,62H2,1-4H3,(H,63,71)(H,64,76)(H,65,74)(H,66,75)
InChIKeyFSKKCHLFRIXOTF-UHFFFAOYSA-N
MW1073.55 g/mol
LogP-1.16
Rot. Bonds34

About CID 165074544

CID 165074544 (PubChem CID 165074544) has the molecular formula C47H63B14N5O10S2 and a molecular weight of 1073.55 g/mol.

Molecular Properties

Compound NameCID 165074544
PubChem CID165074544
Molecular FormulaC47H63B14N5O10S2
Molecular Weight1073.55 g/mol
Exact Mass1075.53
IUPAC Name—
SMILES[B]B=S(=B[B])(B([B])[B])C(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)S(=B[B])(=B[B])B([B])[B])Cc1ccccc1
InChIInChI=1S/C47H63B14N5O10S2/c1-29(2)21-38(40(69)16-19-43(72)77(56-48,57-49)60(52)53)65-45(74)33(23-31-11-7-5-8-12-31)25-35(67)27-63-42(71)18-15-37(62)47(76)64-28-36(68)26-34(24-32-13-9-6-10-14-32)46(75)66-39(22-30(3)4)41(70)17-20-44(73)78(58-50,59-51)61(54)55/h5-14,29-30,33-34,37-39H,15-28,62H2,1-4H3,(H,63,71)(H,64,76)(H,65,74)(H,66,75)
InChIKeyFSKKCHLFRIXOTF-UHFFFAOYSA-N
XLogP-1.16
TPSA244.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.55
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 165013760
CID 165013760
CID 165082988
CID 165082988
CID 165015576
CID 165015576
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
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602
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
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate
CID 157159592
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
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
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22705485

Frequently Asked Questions

What is the IUPAC name of CID 165074544?
The IUPAC name of CID 165074544 (CID 165074544) is not available.
What is the SMILES notation for CID 165074544?
The canonical SMILES for CID 165074544 is [B]B=S(=B[B])(B([B])[B])C(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)S(=B[B])(=B[B])B([B])[B])Cc1ccccc1.
What is the InChIKey of CID 165074544?
The InChIKey is FSKKCHLFRIXOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63B14N5O10S2/c1-29(2)21-38(40(69)16-19-43(72)77(56-48,57-49)60(52)53)65-45(74)33(23-31-11-7-5-8-12-31)25-35(67)27-63-42(71)18-15-37(62)47(76)64-28-36(68)26-34(24-32-13-9-6-10-14-32)46(75)66-39(22-30(3)4)41(70)17-20-44(73)78(58-50,59-51)61(54)55/h5-14,29-30,33-34,37-39H,15-28,62H2,1-4H3,(H,63,71)(H,64,76)(H,65,74)(H,66,75).
What are the key properties of CID 165074544?
CID 165074544 has a molecular weight of 1073.55 g/mol, XLogP of -1.16, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165074544 is sourced from PubChem (CID 165074544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).