CID 171639897

C27H40BN5O9 — CID 171639897

IUPAC—
SMILES[B]CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C2)cc1
InChIInChI=1S/C27H40BN5O9/c28-13-23(34)29-22-4-2-20(3-5-22)12-21-14-32(18-26(39)40)10-8-30(16-24(35)36)6-1-7-31(17-25(37)38)9-11-33(15-21)19-27(41)42/h2-5,21H,1,6-19H2,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyVCORCAJNHWGSGB-UHFFFAOYSA-N
MW589.46 g/mol
LogP-0.68
Rot. Bonds12

About CID 171639897

CID 171639897 (PubChem CID 171639897) has the molecular formula C27H40BN5O9 and a molecular weight of 589.46 g/mol.

Molecular Properties

Compound NameCID 171639897
PubChem CID171639897
Molecular FormulaC27H40BN5O9
Molecular Weight589.46 g/mol
Exact Mass589.29
IUPAC Name—
SMILES[B]CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C2)cc1
InChIInChI=1S/C27H40BN5O9/c28-13-23(34)29-22-4-2-20(3-5-22)12-21-14-32(18-26(39)40)10-8-30(16-24(35)36)6-1-7-31(17-25(37)38)9-11-33(15-21)19-27(41)42/h2-5,21H,1,6-19H2,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyVCORCAJNHWGSGB-UHFFFAOYSA-N
XLogP-0.68
TPSA191.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.46
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 59068313
4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 155464955
2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102297961
2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
CID 162773312
2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142509224
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 101359922
2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
CID 126693306
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)acetamide
CID 17380707
2-[1-[2-(4-ethylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616490
2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 59871989

Frequently Asked Questions

What is the IUPAC name of CID 171639897?
The IUPAC name of CID 171639897 (CID 171639897) is not available.
What is the SMILES notation for CID 171639897?
The canonical SMILES for CID 171639897 is [B]CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C2)cc1.
What is the InChIKey of CID 171639897?
The InChIKey is VCORCAJNHWGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BN5O9/c28-13-23(34)29-22-4-2-20(3-5-22)12-21-14-32(18-26(39)40)10-8-30(16-24(35)36)6-1-7-31(17-25(37)38)9-11-33(15-21)19-27(41)42/h2-5,21H,1,6-19H2,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of CID 171639897?
CID 171639897 has a molecular weight of 589.46 g/mol, XLogP of -0.68, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171639897 is sourced from PubChem (CID 171639897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).