(2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)

C53H71F15N12O15 — CID 164627444

IUPAC(2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C43H66N12O5.5C2HF3O2/c1-31(56)49-42(60)36(13-6-7-19-44)51-41(59)35(14-8-20-48-43(45)46)47-21-25-53-28-26-52(27-29-53)22-9-10-32-17-23-54(24-18-32)30-39(57)55-37-15-4-2-11-33(37)40(58)50-34-12-3-5-16-38(34)55;5*3-2(4,5)1(6)7/h2-5,11-12,15-16,32,35-36,47H,6-10,13-14,17-30,44H2,1H3,(H,50,58)(H,51,59)(H4,45,46,48)(H,49,56,60);5*(H,6,7)/t35-,36-;;;;;/m0...../s1
InChIKeyORHNRASLJVKVAU-WBVZDLBWSA-N
MW1401.19 g/mol
LogP4.48
Rot. Bonds21

About (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)

(2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 164627444) has the molecular formula C53H71F15N12O15 and a molecular weight of 1401.19 g/mol. Its IUPAC name is (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID164627444
Molecular FormulaC53H71F15N12O15
Molecular Weight1401.19 g/mol
Exact Mass1400.49
IUPAC Name(2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C43H66N12O5.5C2HF3O2/c1-31(56)49-42(60)36(13-6-7-19-44)51-41(59)35(14-8-20-48-43(45)46)47-21-25-53-28-26-52(27-29-53)22-9-10-32-17-23-54(24-18-32)30-39(57)55-37-15-4-2-11-33(37)40(58)50-34-12-3-5-16-38(34)55;5*3-2(4,5)1(6)7/h2-5,11-12,15-16,32,35-36,47H,6-10,13-14,17-30,44H2,1H3,(H,50,58)(H,51,59)(H4,45,46,48)(H,49,56,60);5*(H,6,7)/t35-,36-;;;;;/m0...../s1
InChIKeyORHNRASLJVKVAU-WBVZDLBWSA-N
XLogP4.48
TPSA423.35 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.19
LogP ≤ 54.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 164621442
(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)
CID 164620269
(2S)-N-acetyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[2-[4-[2-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetyl]piperazin-1-yl]ethylamino]acetyl]amino]propanoyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)
CID 164621084
(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide
CID 164618444
(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)
CID 164622680
(2S)-N-[2-[[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentanamide
CID 164614388
(2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide
CID 155550436
(2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]-1,5-diazonane-2,9-dicarboxamide
CID 164628529
11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10365639
N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]acetamide
CID 15050950
2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 154578330
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 71520529

Frequently Asked Questions

What is the IUPAC name of (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) (CID 164627444) is (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) is CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is ORHNRASLJVKVAU-WBVZDLBWSA-N. The full InChI is InChI=1S/C43H66N12O5.5C2HF3O2/c1-31(56)49-42(60)36(13-6-7-19-44)51-41(59)35(14-8-20-48-43(45)46)47-21-25-53-28-26-52(27-29-53)22-9-10-32-17-23-54(24-18-32)30-39(57)55-37-15-4-2-11-33(37)40(58)50-34-12-3-5-16-38(34)55;5*3-2(4,5)1(6)7/h2-5,11-12,15-16,32,35-36,47H,6-10,13-14,17-30,44H2,1H3,(H,50,58)(H,51,59)(H4,45,46,48)(H,49,56,60);5*(H,6,7)/t35-,36-;;;;;/m0...../s1.
What are the key properties of (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?
(2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1401.19 g/mol, XLogP of 4.48, 21 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-acetyl-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[2-[4-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]piperazin-1-yl]ethylamino]pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164627444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).