CID 174007402

C29H47BN6O8S — CID 174007402

IUPAC—
SMILES[B]CCCCCC(=O)NCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21
InChIInChI=1S/C29H47BN6O8S/c1-31-35(2)21-24-20-23-8-5-6-9-26(23)36(24)15-11-28(38)34-25(22-45(40,41)42)29(39)33-14-17-44-19-18-43-16-13-32-27(37)10-4-3-7-12-30/h5-6,8-9,20,25,31H,3-4,7,10-19,21-22H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41,42)/t25-/m0/s1
InChIKeyPPKZUCVNYDICMU-VWLOTQADSA-N
MW650.61 g/mol
LogP0.38
Rot. Bonds24

About CID 174007402

CID 174007402 (PubChem CID 174007402) has the molecular formula C29H47BN6O8S and a molecular weight of 650.61 g/mol.

Molecular Properties

Compound NameCID 174007402
PubChem CID174007402
Molecular FormulaC29H47BN6O8S
Molecular Weight650.61 g/mol
Exact Mass650.33
IUPAC Name—
SMILES[B]CCCCCC(=O)NCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21
InChIInChI=1S/C29H47BN6O8S/c1-31-35(2)21-24-20-23-8-5-6-9-26(23)36(24)15-11-28(38)34-25(22-45(40,41)42)29(39)33-14-17-44-19-18-43-16-13-32-27(37)10-4-3-7-12-30/h5-6,8-9,20,25,31H,3-4,7,10-19,21-22H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41,42)/t25-/m0/s1
InChIKeyPPKZUCVNYDICMU-VWLOTQADSA-N
XLogP0.38
TPSA180.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.61
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid
CID 155184065
3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
CID 175745649
(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid
CID 157108951
(2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
CID 146536105
(4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
CID 118121238
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanamide
CID 146535745
4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 175745631
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanamide
CID 146673229
N-(5-formamidopentyl)-3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanamide
CID 118109462
(4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
CID 146227904
N-dec-1-en-2-yl-N'-[4-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]but-1-en-2-yl]pentane-1,5-diamine
CID 146227897
(2S)-N'-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide;methane
CID 159120542

Frequently Asked Questions

What is the IUPAC name of CID 174007402?
The IUPAC name of CID 174007402 (CID 174007402) is not available.
What is the SMILES notation for CID 174007402?
The canonical SMILES for CID 174007402 is [B]CCCCCC(=O)NCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21.
What is the InChIKey of CID 174007402?
The InChIKey is PPKZUCVNYDICMU-VWLOTQADSA-N. The full InChI is InChI=1S/C29H47BN6O8S/c1-31-35(2)21-24-20-23-8-5-6-9-26(23)36(24)15-11-28(38)34-25(22-45(40,41)42)29(39)33-14-17-44-19-18-43-16-13-32-27(37)10-4-3-7-12-30/h5-6,8-9,20,25,31H,3-4,7,10-19,21-22H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41,42)/t25-/m0/s1.
What are the key properties of CID 174007402?
CID 174007402 has a molecular weight of 650.61 g/mol, XLogP of 0.38, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174007402 is sourced from PubChem (CID 174007402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).