(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide

C41H64N14O8 — CID 86574580

IUPAC(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCC(N)=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C41H64N14O8/c1-28(56)48-17-20-53(38(61)31(42)13-8-15-52-41(46)47)26-36(59)50-19-22-55(40(63)33(44)24-30-11-6-3-7-12-30)27-37(60)51-18-21-54(25-35(58)49-16-14-34(45)57)39(62)32(43)23-29-9-4-2-5-10-29/h2-7,9-12,31-33H,8,13-27,42-44H2,1H3,(H2,45,57)(H,48,56)(H,49,58)(H,50,59)(H,51,60)(H4,46,47,52)/t31-,32-,33-/m0/s1
InChIKeyXQFNFJDUMOHQNZ-ZDCRTTOTSA-N
MW881.05 g/mol
LogP-4.65
Rot. Bonds29

About (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide

(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 86574580) has the molecular formula C41H64N14O8 and a molecular weight of 881.05 g/mol. Its IUPAC name is (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID86574580
Molecular FormulaC41H64N14O8
Molecular Weight881.05 g/mol
Exact Mass880.50
IUPAC Name(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCC(N)=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C41H64N14O8/c1-28(56)48-17-20-53(38(61)31(42)13-8-15-52-41(46)47)26-36(59)50-19-22-55(40(63)33(44)24-30-11-6-3-7-12-30)27-37(60)51-18-21-54(25-35(58)49-16-14-34(45)57)39(62)32(43)23-29-9-4-2-5-10-29/h2-7,9-12,31-33H,8,13-27,42-44H2,1H3,(H2,45,57)(H,48,56)(H,49,58)(H,50,59)(H,51,60)(H4,46,47,52)/t31-,32-,33-/m0/s1
InChIKeyXQFNFJDUMOHQNZ-ZDCRTTOTSA-N
XLogP-4.65
TPSA362.88 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 5-4.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 11093566
2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18218723
5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18218845
5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18243560
bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 175319779
2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18245810
N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
CID 148772507

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (CID 86574580) is (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCC(N)=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is XQFNFJDUMOHQNZ-ZDCRTTOTSA-N. The full InChI is InChI=1S/C41H64N14O8/c1-28(56)48-17-20-53(38(61)31(42)13-8-15-52-41(46)47)26-36(59)50-19-22-55(40(63)33(44)24-30-11-6-3-7-12-30)27-37(60)51-18-21-54(25-35(58)49-16-14-34(45)57)39(62)32(43)23-29-9-4-2-5-10-29/h2-7,9-12,31-33H,8,13-27,42-44H2,1H3,(H2,45,57)(H,48,56)(H,49,58)(H,50,59)(H,51,60)(H4,46,47,52)/t31-,32-,33-/m0/s1.
What are the key properties of (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?
(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 881.05 g/mol, XLogP of -4.65, 29 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 86574580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).