1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C46H63F2N9O6 — CID 134402069

IUPAC1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCc1ccc([C@H](C)N2CC(=O)N(CCCN)CC(=O)N([C@@H](C)c3ccc(F)cc3)CC(=O)N(CCCN)CC(=O)N([C@@H](C)c3ccc(F)cc3)CC(=O)N(CCCN)CC2=O)cc1
InChIInChI=1S/C46H63F2N9O6/c1-32-8-10-36(11-9-32)33(2)55-29-41(58)53(24-6-21-50)27-45(62)57(35(4)38-14-18-40(48)19-15-38)31-43(60)54(25-7-22-51)28-46(63)56(34(3)37-12-16-39(47)17-13-37)30-42(59)52(23-5-20-49)26-44(55)61/h8-19,33-35H,5-7,20-31,49-51H2,1-4H3/t33-,34-,35-/m0/s1
InChIKeyJJZFGNDWDMLFLV-IMKBVMFZSA-N
MW876.06 g/mol
LogP2.89
Rot. Bonds15

About 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 134402069) has the molecular formula C46H63F2N9O6 and a molecular weight of 876.06 g/mol. Its IUPAC name is 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID134402069
Molecular FormulaC46H63F2N9O6
Molecular Weight876.06 g/mol
Exact Mass875.49
IUPAC Name1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCc1ccc([C@H](C)N2CC(=O)N(CCCN)CC(=O)N([C@@H](C)c3ccc(F)cc3)CC(=O)N(CCCN)CC(=O)N([C@@H](C)c3ccc(F)cc3)CC(=O)N(CCCN)CC2=O)cc1
InChIInChI=1S/C46H63F2N9O6/c1-32-8-10-36(11-9-32)33(2)55-29-41(58)53(24-6-21-50)27-45(62)57(35(4)38-14-18-40(48)19-15-38)31-43(60)54(25-7-22-51)28-46(63)56(34(3)37-12-16-39(47)17-13-37)30-42(59)52(23-5-20-49)26-44(55)61/h8-19,33-35H,5-7,20-31,49-51H2,1-4H3/t33-,34-,35-/m0/s1
InChIKeyJJZFGNDWDMLFLV-IMKBVMFZSA-N
XLogP2.89
TPSA199.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.06
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 134402069) is 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is Cc1ccc([C@H](C)N2CC(=O)N(CCCN)CC(=O)N([C@@H](C)c3ccc(F)cc3)CC(=O)N(CCCN)CC(=O)N([C@@H](C)c3ccc(F)cc3)CC(=O)N(CCCN)CC2=O)cc1.
What is the InChIKey of 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is JJZFGNDWDMLFLV-IMKBVMFZSA-N. The full InChI is InChI=1S/C46H63F2N9O6/c1-32-8-10-36(11-9-32)33(2)55-29-41(58)53(24-6-21-50)27-45(62)57(35(4)38-14-18-40(48)19-15-38)31-43(60)54(25-7-22-51)28-46(63)56(34(3)37-12-16-39(47)17-13-37)30-42(59)52(23-5-20-49)26-44(55)61/h8-19,33-35H,5-7,20-31,49-51H2,1-4H3/t33-,34-,35-/m0/s1.
What are the key properties of 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 876.06 g/mol, XLogP of 2.89, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 134402069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).