[2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate

C66H78F3N9O10 — CID 87970845

IUPAC[2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate
SMILESNCCCC[C@](N)(C(=O)CCc1ccccc1O)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)CCc3ccccc3O)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)CCc3ccccc3OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C66H78F3N9O10/c67-66(68,69)62(87)88-54-18-6-3-15-45(54)27-36-57(83)65(75,39-9-12-42-72)61(86)78-51-32-23-48(24-33-51)58(46-19-28-49(29-20-46)76-59(84)63(73,37-7-10-40-70)55(81)34-25-43-13-1-4-16-52(43)79)47-21-30-50(31-22-47)77-60(85)64(74,38-8-11-41-71)56(82)35-26-44-14-2-5-17-53(44)80/h1-6,13-24,28-33,58,79-80H,7-12,25-27,34-42,70-75H2,(H,76,84)(H,77,85)(H,78,86)/t63-,64-,65-/m0/s1
InChIKeyLWMPQAXTPKADKX-LVSRWSSKSA-N
MW1214.40 g/mol
LogP7.65
Rot. Bonds34

About [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate

[2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 87970845) has the molecular formula C66H78F3N9O10 and a molecular weight of 1214.40 g/mol. Its IUPAC name is [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID87970845
Molecular FormulaC66H78F3N9O10
Molecular Weight1214.40 g/mol
Exact Mass1213.58
IUPAC Name[2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate
SMILESNCCCC[C@](N)(C(=O)CCc1ccccc1O)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)CCc3ccccc3O)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)CCc3ccccc3OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C66H78F3N9O10/c67-66(68,69)62(87)88-54-18-6-3-15-45(54)27-36-57(83)65(75,39-9-12-42-72)61(86)78-51-32-23-48(24-33-51)58(46-19-28-49(29-20-46)76-59(84)63(73,37-7-10-40-70)55(81)34-25-43-13-1-4-16-52(43)79)47-21-30-50(31-22-47)77-60(85)64(74,38-8-11-41-71)56(82)35-26-44-14-2-5-17-53(44)80/h1-6,13-24,28-33,58,79-80H,7-12,25-27,34-42,70-75H2,(H,76,84)(H,77,85)(H,78,86)/t63-,64-,65-/m0/s1
InChIKeyLWMPQAXTPKADKX-LVSRWSSKSA-N
XLogP7.65
TPSA361.39 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001214.40
LogP ≤ 57.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate (CID 87970845) is [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate is NCCCC[C@](N)(C(=O)CCc1ccccc1O)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)CCc3ccccc3O)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)CCc3ccccc3OC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is LWMPQAXTPKADKX-LVSRWSSKSA-N. The full InChI is InChI=1S/C66H78F3N9O10/c67-66(68,69)62(87)88-54-18-6-3-15-45(54)27-36-57(83)65(75,39-9-12-42-72)61(86)78-51-32-23-48(24-33-51)58(46-19-28-49(29-20-46)76-59(84)63(73,37-7-10-40-70)55(81)34-25-43-13-1-4-16-52(43)79)47-21-30-50(31-22-47)77-60(85)64(74,38-8-11-41-71)56(82)35-26-44-14-2-5-17-53(44)80/h1-6,13-24,28-33,58,79-80H,7-12,25-27,34-42,70-75H2,(H,76,84)(H,77,85)(H,78,86)/t63-,64-,65-/m0/s1.
What are the key properties of [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate?
[2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 1214.40 g/mol, XLogP of 7.65, 34 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4,8-diamino-4-[[4-[bis[4-[[(2S)-2,6-diamino-2-[3-(2-hydroxyphenyl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-3-oxooctyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87970845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).