(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)

C47H61F9N12O13 — CID 164621084

IUPAC(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)
SMILESCC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(C(=O)CC2CCN(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
InChIInChI=1S/C41H58N12O7.3C2HF3O2/c1-27(38(58)49-32(40(60)47-28(2)54)10-7-15-45-41(42)43)46-35(55)25-44-16-19-50-20-22-52(23-21-50)36(56)24-29-13-17-51(18-14-29)26-37(57)53-33-11-5-3-8-30(33)39(59)48-31-9-4-6-12-34(31)53;3*3-2(4,5)1(6)7/h3-6,8-9,11-12,27,29,32,44H,7,10,13-26H2,1-2H3,(H,46,55)(H,48,59)(H,49,58)(H4,42,43,45)(H,47,54,60);3*(H,6,7)/t27-,32-;;;/m0.../s1
InChIKeyFBDCWRDVRHCAFM-MQBHJHSHSA-N
MW1173.06 g/mol
LogP1.36
Rot. Bonds17

About (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)

(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) (PubChem CID 164621084) has the molecular formula C47H61F9N12O13 and a molecular weight of 1173.06 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID164621084
Molecular FormulaC47H61F9N12O13
Molecular Weight1173.06 g/mol
Exact Mass1172.43
IUPAC Name(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)
SMILESCC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(C(=O)CC2CCN(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
InChIInChI=1S/C41H58N12O7.3C2HF3O2/c1-27(38(58)49-32(40(60)47-28(2)54)10-7-15-45-41(42)43)46-35(55)25-44-16-19-50-20-22-52(23-21-50)36(56)24-29-13-17-51(18-14-29)26-37(57)53-33-11-5-3-8-30(33)39(59)48-31-9-4-6-12-34(31)53;3*3-2(4,5)1(6)7/h3-6,8-9,11-12,27,29,32,44H,7,10,13-26H2,1-2H3,(H,46,55)(H,48,59)(H,49,58)(H4,42,43,45)(H,47,54,60);3*(H,6,7)/t27-,32-;;;/m0.../s1
InChIKeyFBDCWRDVRHCAFM-MQBHJHSHSA-N
XLogP1.36
TPSA368.90 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.06
LogP ≤ 51.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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-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) with MolForge

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Related Compounds

(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
(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-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)-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,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
(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
11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10365639
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 71520529
(2R)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-[(11R)-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl]piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide
CID 99647494
(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 10124597
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

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is CC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(C(=O)CC2CCN(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.
What is the InChIKey of (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)?
The InChIKey is FBDCWRDVRHCAFM-MQBHJHSHSA-N. The full InChI is InChI=1S/C41H58N12O7.3C2HF3O2/c1-27(38(58)49-32(40(60)47-28(2)54)10-7-15-45-41(42)43)46-35(55)25-44-16-19-50-20-22-52(23-21-50)36(56)24-29-13-17-51(18-14-29)26-37(57)53-33-11-5-3-8-30(33)39(59)48-31-9-4-6-12-34(31)53;3*3-2(4,5)1(6)7/h3-6,8-9,11-12,27,29,32,44H,7,10,13-26H2,1-2H3,(H,46,55)(H,48,59)(H,49,58)(H4,42,43,45)(H,47,54,60);3*(H,6,7)/t27-,32-;;;/m0.../s1.
What are the key properties of (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)?
(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) has a molecular weight of 1173.06 g/mol, XLogP of 1.36, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 164621084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).