(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C36H66N16O12S2 — CID 10350976

IUPAC(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C36H66N16O12S2/c1-17(2)10-21(50-33(62)23(15-65)52-28(57)18(3)46-25(54)11-37)32(61)49-20(7-5-9-43-36(40)41)31(60)51-22(14-53)30(59)45-12-26(55)47-19(6-4-8-42-35(38)39)29(58)44-13-27(56)48-24(16-66)34(63)64/h17-24,53,65-66H,4-16,37H2,1-3H3,(H,44,58)(H,45,59)(H,46,54)(H,47,55)(H,48,56)(H,49,61)(H,50,62)(H,51,60)(H,52,57)(H,63,64)(H4,38,39,42)(H4,40,41,43)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyTXLKXXVBLDZNOC-LQDRYOBXSA-N
MW979.16 g/mol
LogP-8.32
Rot. Bonds32

About (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10350976) has the molecular formula C36H66N16O12S2 and a molecular weight of 979.16 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID10350976
Molecular FormulaC36H66N16O12S2
Molecular Weight979.16 g/mol
Exact Mass978.45
IUPAC Name(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C36H66N16O12S2/c1-17(2)10-21(50-33(62)23(15-65)52-28(57)18(3)46-25(54)11-37)32(61)49-20(7-5-9-43-36(40)41)31(60)51-22(14-53)30(59)45-12-26(55)47-19(6-4-8-42-35(38)39)29(58)44-13-27(56)48-24(16-66)34(63)64/h17-24,53,65-66H,4-16,37H2,1-3H3,(H,44,58)(H,45,59)(H,46,54)(H,47,55)(H,48,56)(H,49,61)(H,50,62)(H,51,60)(H,52,57)(H,63,64)(H4,38,39,42)(H4,40,41,43)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyTXLKXXVBLDZNOC-LQDRYOBXSA-N
XLogP-8.32
TPSA474.25 Ų
H-Bond Donors18
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.16
LogP ≤ 5-8.32
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10312348
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 10211936
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 71491289
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
CID 11430337
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 10148645
(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175735323
2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid
CID 19607454
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 71359365
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 102068920
(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 145455568
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11557068
3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 3611371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 10350976) is (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is TXLKXXVBLDZNOC-LQDRYOBXSA-N. The full InChI is InChI=1S/C36H66N16O12S2/c1-17(2)10-21(50-33(62)23(15-65)52-28(57)18(3)46-25(54)11-37)32(61)49-20(7-5-9-43-36(40)41)31(60)51-22(14-53)30(59)45-12-26(55)47-19(6-4-8-42-35(38)39)29(58)44-13-27(56)48-24(16-66)34(63)64/h17-24,53,65-66H,4-16,37H2,1-3H3,(H,44,58)(H,45,59)(H,46,54)(H,47,55)(H,48,56)(H,49,61)(H,50,62)(H,51,60)(H,52,57)(H,63,64)(H4,38,39,42)(H4,40,41,43)/t18-,19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 979.16 g/mol, XLogP of -8.32, 32 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10350976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).