(2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C53H90BrN7O14 — CID 170036101

IUPAC(2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)NCCNCc2ccc(CN3CCCNCC(C)NCCCNCC3)c(Br)c2)CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C53H90BrN7O14/c1-5-36-25-38(50(68)59-19-18-57-28-35-13-14-37(39(54)23-35)29-61-21-10-16-56-27-31(2)58-17-9-15-55-20-22-61)26-40(48(36)75-53-47(67)46(66)44(64)32(3)71-53)73-52-43(60-33(4)63)49(45(65)42(30-62)74-52)72-41(51(69)70)24-34-11-7-6-8-12-34/h13-14,23,31-32,34,36,38,40-49,52-53,55-58,62,64-67H,5-12,15-22,24-30H2,1-4H3,(H,59,68)(H,60,63)(H,69,70)/t31?,32?,36?,38?,40?,41-,42?,43?,44?,45?,46?,47?,48?,49?,52?,53?/m0/s1
InChIKeyGSFGINSWPUYARL-IUDQYGDDSA-N
MW1129.24 g/mol
LogP0.83
Rot. Bonds20

About (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 170036101) has the molecular formula C53H90BrN7O14 and a molecular weight of 1129.24 g/mol. Its IUPAC name is (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID170036101
Molecular FormulaC53H90BrN7O14
Molecular Weight1129.24 g/mol
Exact Mass1127.57
IUPAC Name(2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)NCCNCc2ccc(CN3CCCNCC(C)NCCCNCC3)c(Br)c2)CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C53H90BrN7O14/c1-5-36-25-38(50(68)59-19-18-57-28-35-13-14-37(39(54)23-35)29-61-21-10-16-56-27-31(2)58-17-9-15-55-20-22-61)26-40(48(36)75-53-47(67)46(66)44(64)32(3)71-53)73-52-43(60-33(4)63)49(45(65)42(30-62)74-52)72-41(51(69)70)24-34-11-7-6-8-12-34/h13-14,23,31-32,34,36,38,40-49,52-53,55-58,62,64-67H,5-12,15-22,24-30H2,1-4H3,(H,59,68)(H,60,63)(H,69,70)/t31?,32?,36?,38?,40?,41-,42?,43?,44?,45?,46?,47?,48?,49?,52?,53?/m0/s1
InChIKeyGSFGINSWPUYARL-IUDQYGDDSA-N
XLogP0.83
TPSA294.16 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.24
LogP ≤ 50.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 170036101) is (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)NCCNCc2ccc(CN3CCCNCC(C)NCCCNCC3)c(Br)c2)CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(C)C(O)C(O)C1O.
What is the InChIKey of (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is GSFGINSWPUYARL-IUDQYGDDSA-N. The full InChI is InChI=1S/C53H90BrN7O14/c1-5-36-25-38(50(68)59-19-18-57-28-35-13-14-37(39(54)23-35)29-61-21-10-16-56-27-31(2)58-17-9-15-55-20-22-61)26-40(48(36)75-53-47(67)46(66)44(64)32(3)71-53)73-52-43(60-33(4)63)49(45(65)42(30-62)74-52)72-41(51(69)70)24-34-11-7-6-8-12-34/h13-14,23,31-32,34,36,38,40-49,52-53,55-58,62,64-67H,5-12,15-22,24-30H2,1-4H3,(H,59,68)(H,60,63)(H,69,70)/t31?,32?,36?,38?,40?,41-,42?,43?,44?,45?,46?,47?,48?,49?,52?,53?/m0/s1.
What are the key properties of (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1129.24 g/mol, XLogP of 0.83, 20 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-acetamido-2-[5-[2-[[3-bromo-4-[(9-methyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]phenyl]methylamino]ethylcarbamoyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 170036101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).