(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

C43H64N14O7 — CID 164614388

IUPAC(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
SMILESCC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C43H64N14O7/c1-27(38(61)55-33(41(64)53-28(2)58)15-10-22-50-43(46)47)52-36(59)25-51-40(63)32(14-9-21-49-42(44)45)48-20-8-7-11-29-18-23-56(24-19-29)26-37(60)57-34-16-5-3-12-30(34)39(62)54-31-13-4-6-17-35(31)57/h3-6,12-13,16-17,27,29,32-33,48H,7-11,14-15,18-26H2,1-2H3,(H,51,63)(H,52,59)(H,54,62)(H,55,61)(H4,44,45,49)(H4,46,47,50)(H,53,58,64)/t27-,32-,33-/m0/s1
InChIKeyGLGYXEJECWKSPZ-GIBUXBDZSA-N
MW889.08 g/mol
LogP-0.37
Rot. Bonds23

About (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

(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 (PubChem CID 164614388) has the molecular formula C43H64N14O7 and a molecular weight of 889.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164614388
Molecular FormulaC43H64N14O7
Molecular Weight889.08 g/mol
Exact Mass888.51
IUPAC Name(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
SMILESCC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C43H64N14O7/c1-27(38(61)55-33(41(64)53-28(2)58)15-10-22-50-43(46)47)52-36(59)25-51-40(63)32(14-9-21-49-42(44)45)48-20-8-7-11-29-18-23-56(24-19-29)26-37(60)57-34-16-5-3-12-30(34)39(62)54-31-13-4-6-17-35(31)57/h3-6,12-13,16-17,27,29,32-33,48H,7-11,14-15,18-26H2,1-2H3,(H,51,63)(H,52,59)(H,54,62)(H,55,61)(H4,44,45,49)(H4,46,47,50)(H,53,58,64)/t27-,32-,33-/m0/s1
InChIKeyGLGYXEJECWKSPZ-GIBUXBDZSA-N
XLogP-0.37
TPSA326.95 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 5-0.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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-[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 with MolForge

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Related Compounds

(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)-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,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-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-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
N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide
CID 155551903
(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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid
CID 10211364
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
CID 11309278
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 10153441

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.
What is the InChIKey of (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?
The InChIKey is GLGYXEJECWKSPZ-GIBUXBDZSA-N. The full InChI is InChI=1S/C43H64N14O7/c1-27(38(61)55-33(41(64)53-28(2)58)15-10-22-50-43(46)47)52-36(59)25-51-40(63)32(14-9-21-49-42(44)45)48-20-8-7-11-29-18-23-56(24-19-29)26-37(60)57-34-16-5-3-12-30(34)39(62)54-31-13-4-6-17-35(31)57/h3-6,12-13,16-17,27,29,32-33,48H,7-11,14-15,18-26H2,1-2H3,(H,51,63)(H,52,59)(H,54,62)(H,55,61)(H4,44,45,49)(H4,46,47,50)(H,53,58,64)/t27-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 889.08 g/mol, XLogP of -0.37, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164614388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).