(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid

C33H65N17O6 — CID 160723229

IUPAC(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid
SMILESC[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C33H65N17O6/c1-19(7-2-12-44-29(34)35)26(53)49-22(10-5-15-47-32(40)41)24(51)17-20(8-3-13-45-30(36)37)27(54)50-23(11-6-16-48-33(42)43)25(52)18-21(28(55)56)9-4-14-46-31(38)39/h19-23H,2-18H2,1H3,(H,49,53)(H,50,54)(H,55,56)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)(H4,42,43,48)/t19-,20+,21?,22-,23-/m0/s1
InChIKeyRTJHNHVCQRKUBU-LYNUFONESA-N
MW796.00 g/mol
LogP-3.90
Rot. Bonds31

About (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid

(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid (PubChem CID 160723229) has the molecular formula C33H65N17O6 and a molecular weight of 796.00 g/mol. Its IUPAC name is (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid
PubChem CID160723229
Molecular FormulaC33H65N17O6
Molecular Weight796.00 g/mol
Exact Mass795.53
IUPAC Name(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid
SMILESC[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C33H65N17O6/c1-19(7-2-12-44-29(34)35)26(53)49-22(10-5-15-47-32(40)41)24(51)17-20(8-3-13-45-30(36)37)27(54)50-23(11-6-16-48-33(42)43)25(52)18-21(28(55)56)9-4-14-46-31(38)39/h19-23H,2-18H2,1H3,(H,49,53)(H,50,54)(H,55,56)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)(H4,42,43,48)/t19-,20+,21?,22-,23-/m0/s1
InChIKeyRTJHNHVCQRKUBU-LYNUFONESA-N
XLogP-3.90
TPSA451.64 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.00
LogP ≤ 5-3.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
CID 147909065
5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-methylpentanamide
CID 121419509
(2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane
CID 158614427
(3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 58071031
(2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
CID 161242143
5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen
CID 158215657
(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid
CID 159036149
(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide
CID 58538117
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
CID 58071102
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18233396
2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18232233
6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
CID 158063984

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid?
The IUPAC name of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid (CID 160723229) is (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid?
The canonical SMILES for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid is C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid?
The InChIKey is RTJHNHVCQRKUBU-LYNUFONESA-N. The full InChI is InChI=1S/C33H65N17O6/c1-19(7-2-12-44-29(34)35)26(53)49-22(10-5-15-47-32(40)41)24(51)17-20(8-3-13-45-30(36)37)27(54)50-23(11-6-16-48-33(42)43)25(52)18-21(28(55)56)9-4-14-46-31(38)39/h19-23H,2-18H2,1H3,(H,49,53)(H,50,54)(H,55,56)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)(H4,42,43,48)/t19-,20+,21?,22-,23-/m0/s1.
What are the key properties of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid?
(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid has a molecular weight of 796.00 g/mol, XLogP of -3.90, 31 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid is sourced from PubChem (CID 160723229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).