(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C41H65N13O10 — CID 125032981

IUPAC(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)/t25-,26+,27+,28+,29-,30+,31+/m0/s1
InChIKeyKPHDBQWTCKBKIL-IWZUIDSHSA-N
MW900.05 g/mol
LogP-3.72
Rot. Bonds27

About (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 125032981) has the molecular formula C41H65N13O10 and a molecular weight of 900.05 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
PubChem CID125032981
Molecular FormulaC41H65N13O10
Molecular Weight900.05 g/mol
Exact Mass899.50
IUPAC Name(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)/t25-,26+,27+,28+,29-,30+,31+/m0/s1
InChIKeyKPHDBQWTCKBKIL-IWZUIDSHSA-N
XLogP-3.72
TPSA396.94 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.05
LogP ≤ 5-3.72
H-Bond Donors ≤ 511
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)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 154578330
(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 134826267
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 101404554
6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 18482385
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 170995100
4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698409
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 142714623
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 10124316
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18246100
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 175877125
2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18260304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 125032981) is (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is NCCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KPHDBQWTCKBKIL-IWZUIDSHSA-N. The full InChI is InChI=1S/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)/t25-,26+,27+,28+,29-,30+,31+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 900.05 g/mol, XLogP of -3.72, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 125032981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).