(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide

C34H58N16O10 — CID 127049271

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C34H58N16O10/c1-15(2)26(50-31(58)21(7-9-24(37)52)48-29(56)18(35)12-25(38)53)33(60)45-16(3)28(55)47-20(5-4-10-43-34(40)41)30(57)49-22(11-17-13-42-14-44-17)32(59)46-19(27(39)54)6-8-23(36)51/h13-16,18-22,26H,4-12,35H2,1-3H3,(H2,36,51)(H2,37,52)(H2,38,53)(H2,39,54)(H,42,44)(H,45,60)(H,46,59)(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H4,40,41,43)/t16-,18-,19-,20-,21-,22-,26-/m0/s1
InChIKeyQYFUARSMUFWTCH-PYKDLXRASA-N
MW850.94 g/mol
LogP-7.19
Rot. Bonds28

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide (PubChem CID 127049271) has the molecular formula C34H58N16O10 and a molecular weight of 850.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide
PubChem CID127049271
Molecular FormulaC34H58N16O10
Molecular Weight850.94 g/mol
Exact Mass850.45
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C34H58N16O10/c1-15(2)26(50-31(58)21(7-9-24(37)52)48-29(56)18(35)12-25(38)53)33(60)45-16(3)28(55)47-20(5-4-10-43-34(40)41)30(57)49-22(11-17-13-42-14-44-17)32(59)46-19(27(39)54)6-8-23(36)51/h13-16,18-22,26H,4-12,35H2,1-3H3,(H2,36,51)(H2,37,52)(H2,38,53)(H2,39,54)(H,42,44)(H,45,60)(H,46,59)(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H4,40,41,43)/t16-,18-,19-,20-,21-,22-,26-/m0/s1
InChIKeyQYFUARSMUFWTCH-PYKDLXRASA-N
XLogP-7.19
TPSA466.06 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.94
LogP ≤ 5-7.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanediamide
CID 127052541
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 22652655
2-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18495027
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid
CID 18479978
(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70685745
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18492669
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22655656
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 11205501
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18496205
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22652208
4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18242895
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18493810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide (CID 127049271) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide is CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide?
The InChIKey is QYFUARSMUFWTCH-PYKDLXRASA-N. The full InChI is InChI=1S/C34H58N16O10/c1-15(2)26(50-31(58)21(7-9-24(37)52)48-29(56)18(35)12-25(38)53)33(60)45-16(3)28(55)47-20(5-4-10-43-34(40)41)30(57)49-22(11-17-13-42-14-44-17)32(59)46-19(27(39)54)6-8-23(36)51/h13-16,18-22,26H,4-12,35H2,1-3H3,(H2,36,51)(H2,37,52)(H2,38,53)(H2,39,54)(H,42,44)(H,45,60)(H,46,59)(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H4,40,41,43)/t16-,18-,19-,20-,21-,22-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide has a molecular weight of 850.94 g/mol, XLogP of -7.19, 28 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanediamide is sourced from PubChem (CID 127049271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).