(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride

C73H80ClF9N12O6 — CID 87970926

IUPAC(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride
SMILESCc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)[C@@](N)(CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1.Cl
InChIInChI=1S/C73H79F9N12O6.ClH/c1-40-52(55-34-46(71(74,75)76)16-25-58(55)89-40)37-61(95)68(86,28-4-7-31-83)65(98)92-49-19-10-43(11-20-49)64(44-12-21-50(22-13-44)93-66(99)69(87,29-5-8-32-84)62(96)38-53-41(2)90-59-26-17-47(35-56(53)59)72(77,78)79)45-14-23-51(24-15-45)94-67(100)70(88,30-6-9-33-85)63(97)39-54-42(3)91-60-27-18-48(36-57(54)60)73(80,81)82;/h10-27,34-36,64,89-91H,4-9,28-33,37-39,83-88H2,1-3H3,(H,92,98)(H,93,99)(H,94,100);1H/t68-,69-,70-;/m0./s1
InChIKeyMPQQNAMPTWZEHR-DHSRQKMVSA-N
MW1427.96 g/mol
LogP12.44
Rot. Bonds30

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride (PubChem CID 87970926) has the molecular formula C73H80ClF9N12O6 and a molecular weight of 1427.96 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride
PubChem CID87970926
Molecular FormulaC73H80ClF9N12O6
Molecular Weight1427.96 g/mol
Exact Mass1426.59
IUPAC Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride
SMILESCc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)[C@@](N)(CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1.Cl
InChIInChI=1S/C73H79F9N12O6.ClH/c1-40-52(55-34-46(71(74,75)76)16-25-58(55)89-40)37-61(95)68(86,28-4-7-31-83)65(98)92-49-19-10-43(11-20-49)64(44-12-21-50(22-13-44)93-66(99)69(87,29-5-8-32-84)62(96)38-53-41(2)90-59-26-17-47(35-56(53)59)72(77,78)79)45-14-23-51(24-15-45)94-67(100)70(88,30-6-9-33-85)63(97)39-54-42(3)91-60-27-18-48(36-57(54)60)73(80,81)82;/h10-27,34-36,64,89-91H,4-9,28-33,37-39,83-88H2,1-3H3,(H,92,98)(H,93,99)(H,94,100);1H/t68-,69-,70-;/m0./s1
InChIKeyMPQQNAMPTWZEHR-DHSRQKMVSA-N
XLogP12.44
TPSA342.00 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001427.96
LogP ≤ 512.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride?
The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride (CID 87970926) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride is Cc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)[C@@](N)(CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c(C)[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1.Cl.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride?
The InChIKey is MPQQNAMPTWZEHR-DHSRQKMVSA-N. The full InChI is InChI=1S/C73H79F9N12O6.ClH/c1-40-52(55-34-46(71(74,75)76)16-25-58(55)89-40)37-61(95)68(86,28-4-7-31-83)65(98)92-49-19-10-43(11-20-49)64(44-12-21-50(22-13-44)93-66(99)69(87,29-5-8-32-84)62(96)38-53-41(2)90-59-26-17-47(35-56(53)59)72(77,78)79)45-14-23-51(24-15-45)94-67(100)70(88,30-6-9-33-85)63(97)39-54-42(3)91-60-27-18-48(36-57(54)60)73(80,81)82;/h10-27,34-36,64,89-91H,4-9,28-33,37-39,83-88H2,1-3H3,(H,92,98)(H,93,99)(H,94,100);1H/t68-,69-,70-;/m0./s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride?
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride has a molecular weight of 1427.96 g/mol, XLogP of 12.44, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetyl]hexanamide;hydrochloride is sourced from PubChem (CID 87970926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).