(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid

C69H77F3N12O11 — CID 87971280

IUPAC(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N(CN)[C@@H](C)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](C)N(CN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](C)N(CN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C67H76N12O9.C2HF3O2/c1-37-52(55-28-49(86-7)22-25-58(55)71-37)31-61(80)77(34-68)40(4)65(83)74-46-16-10-43(11-17-46)64(44-12-18-47(19-13-44)75-66(84)41(5)78(35-69)62(81)32-53-38(2)72-59-26-23-50(87-8)29-56(53)59)45-14-20-48(21-15-45)76-67(85)42(6)79(36-70)63(82)33-54-39(3)73-60-27-24-51(88-9)30-57(54)60;3-2(4,5)1(6)7/h10-30,40-42,64,71-73H,31-36,68-70H2,1-9H3,(H,74,83)(H,75,84)(H,76,85);(H,6,7)/t40-,41-,42-;/m0./s1
InChIKeyUXDZMSWFFONHDH-FEMKXTDTSA-N
MW1307.44 g/mol
LogP8.84
Rot. Bonds24

About (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 87971280) has the molecular formula C69H77F3N12O11 and a molecular weight of 1307.44 g/mol. Its IUPAC name is (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID87971280
Molecular FormulaC69H77F3N12O11
Molecular Weight1307.44 g/mol
Exact Mass1306.58
IUPAC Name(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N(CN)[C@@H](C)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](C)N(CN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](C)N(CN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C67H76N12O9.C2HF3O2/c1-37-52(55-28-49(86-7)22-25-58(55)71-37)31-61(80)77(34-68)40(4)65(83)74-46-16-10-43(11-17-46)64(44-12-18-47(19-13-44)75-66(84)41(5)78(35-69)62(81)32-53-38(2)72-59-26-23-50(87-8)29-56(53)59)45-14-20-48(21-15-45)76-67(85)42(6)79(36-70)63(82)33-54-39(3)73-60-27-24-51(88-9)30-57(54)60;3-2(4,5)1(6)7/h10-30,40-42,64,71-73H,31-36,68-70H2,1-9H3,(H,74,83)(H,75,84)(H,76,85);(H,6,7)/t40-,41-,42-;/m0./s1
InChIKeyUXDZMSWFFONHDH-FEMKXTDTSA-N
XLogP8.84
TPSA338.65 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.44
LogP ≤ 58.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 87971280) is (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)N(CN)[C@@H](C)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](C)N(CN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](C)N(CN)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UXDZMSWFFONHDH-FEMKXTDTSA-N. The full InChI is InChI=1S/C67H76N12O9.C2HF3O2/c1-37-52(55-28-49(86-7)22-25-58(55)71-37)31-61(80)77(34-68)40(4)65(83)74-46-16-10-43(11-17-46)64(44-12-18-47(19-13-44)75-66(84)41(5)78(35-69)62(81)32-53-38(2)72-59-26-23-50(87-8)29-56(53)59)45-14-20-48(21-15-45)76-67(85)42(6)79(36-70)63(82)33-54-39(3)73-60-27-24-51(88-9)30-57(54)60;3-2(4,5)1(6)7/h10-30,40-42,64,71-73H,31-36,68-70H2,1-9H3,(H,74,83)(H,75,84)(H,76,85);(H,6,7)/t40-,41-,42-;/m0./s1.
What are the key properties of (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1307.44 g/mol, XLogP of 8.84, 24 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[4-[bis[4-[[(2S)-2-[aminomethyl-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87971280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).