CID 174007750

C30H43BN6O8 — CID 174007750

IUPAC—
SMILES[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1
InChIInChI=1S/C30H43BN6O8/c1-18(2)25(36-23(38)9-5-4-6-15-37-24(39)16-19(3)28(37)42)27(41)35-22(8-7-14-33-30(32)44)26(40)34-21-12-10-20(11-13-21)17-45-29(31)43/h10-13,18-19,22,25H,4-9,14-17H2,1-3H3,(H,34,40)(H,35,41)(H,36,38)(H3,32,33,44)/t19?,22-,25?/m0/s1
InChIKeySONONPBMQVXVKQ-WQNVSQMQSA-N
MW626.52 g/mol
LogP1.46
Rot. Bonds18

About CID 174007750

CID 174007750 (PubChem CID 174007750) has the molecular formula C30H43BN6O8 and a molecular weight of 626.52 g/mol.

Molecular Properties

Compound NameCID 174007750
PubChem CID174007750
Molecular FormulaC30H43BN6O8
Molecular Weight626.52 g/mol
Exact Mass626.32
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1
InChIInChI=1S/C30H43BN6O8/c1-18(2)25(36-23(38)9-5-4-6-15-37-24(39)16-19(3)28(37)42)27(41)35-22(8-7-14-33-30(32)44)26(40)34-21-12-10-20(11-13-21)17-45-29(31)43/h10-13,18-19,22,25H,4-9,14-17H2,1-3H3,(H,34,40)(H,35,41)(H,36,38)(H3,32,33,44)/t19?,22-,25?/m0/s1
InChIKeySONONPBMQVXVKQ-WQNVSQMQSA-N
XLogP1.46
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.52
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
N-[1-[[5-(carbamoylamino)-1-oxo-1-[4-(3-oxobutyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 176943820
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 177216836
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
CID 174100537
CID 174100537
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 76625187
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 67121027
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919

Frequently Asked Questions

What is the IUPAC name of CID 174007750?
The IUPAC name of CID 174007750 (CID 174007750) is not available.
What is the SMILES notation for CID 174007750?
The canonical SMILES for CID 174007750 is [B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1.
What is the InChIKey of CID 174007750?
The InChIKey is SONONPBMQVXVKQ-WQNVSQMQSA-N. The full InChI is InChI=1S/C30H43BN6O8/c1-18(2)25(36-23(38)9-5-4-6-15-37-24(39)16-19(3)28(37)42)27(41)35-22(8-7-14-33-30(32)44)26(40)34-21-12-10-20(11-13-21)17-45-29(31)43/h10-13,18-19,22,25H,4-9,14-17H2,1-3H3,(H,34,40)(H,35,41)(H,36,38)(H3,32,33,44)/t19?,22-,25?/m0/s1.
What are the key properties of CID 174007750?
CID 174007750 has a molecular weight of 626.52 g/mol, XLogP of 1.46, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174007750 is sourced from PubChem (CID 174007750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).