(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C33H51N11O11 — CID 175716904

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C33H51N11O11/c1-16(31(53)44-12-4-6-23(44)32(54)55)39-27(49)20(5-3-11-38-33(36)37)40-29(51)22(14-24(35)47)41-28(50)21(13-18-7-9-19(46)10-8-18)42-30(52)26(17(2)45)43-25(48)15-34/h7-10,16-17,20-23,26,45-46H,3-6,11-15,34H2,1-2H3,(H2,35,47)(H,39,49)(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,54,55)(H4,36,37,38)/t16-,17+,20-,21-,22-,23-,26-/m0/s1
InChIKeyZSPMOSDAPLTTJL-QHYQLSNQSA-N
MW777.84 g/mol
LogP-5.28
Rot. Bonds21

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175716904) has the molecular formula C33H51N11O11 and a molecular weight of 777.84 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175716904
Molecular FormulaC33H51N11O11
Molecular Weight777.84 g/mol
Exact Mass777.38
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C33H51N11O11/c1-16(31(53)44-12-4-6-23(44)32(54)55)39-27(49)20(5-3-11-38-33(36)37)40-29(51)22(14-24(35)47)41-28(50)21(13-18-7-9-19(46)10-8-18)42-30(52)26(17(2)45)43-25(48)15-34/h7-10,16-17,20-23,26,45-46H,3-6,11-15,34H2,1-2H3,(H2,35,47)(H,39,49)(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,54,55)(H4,36,37,38)/t16-,17+,20-,21-,22-,23-,26-/m0/s1
InChIKeyZSPMOSDAPLTTJL-QHYQLSNQSA-N
XLogP-5.28
TPSA377.08 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.84
LogP ≤ 5-5.28
H-Bond Donors ≤ 512
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)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18491868
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22651299
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19950424
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 53477307
(2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175741980
1-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18491848
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19950840
(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175780634
(4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 10010791
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 44585107
1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18485411
1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18485195

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 175716904) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZSPMOSDAPLTTJL-QHYQLSNQSA-N. The full InChI is InChI=1S/C33H51N11O11/c1-16(31(53)44-12-4-6-23(44)32(54)55)39-27(49)20(5-3-11-38-33(36)37)40-29(51)22(14-24(35)47)41-28(50)21(13-18-7-9-19(46)10-8-18)42-30(52)26(17(2)45)43-25(48)15-34/h7-10,16-17,20-23,26,45-46H,3-6,11-15,34H2,1-2H3,(H2,35,47)(H,39,49)(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,54,55)(H4,36,37,38)/t16-,17+,20-,21-,22-,23-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 777.84 g/mol, XLogP of -5.28, 21 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175716904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).