(4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

C30H55N11O13 — CID 56962708

IUPAC(4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIInChI=1S/C30H55N11O13/c1-14(36-24(48)16(32)6-3-4-10-31)23(47)39-19(12-42)27(51)41-22(15(2)44)28(52)38-17(7-5-11-35-30(33)34)25(49)37-18(8-9-21(45)46)26(50)40-20(13-43)29(53)54/h14-20,22,42-44H,3-13,31-32H2,1-2H3,(H,36,48)(H,37,49)(H,38,52)(H,39,47)(H,40,50)(H,41,51)(H,45,46)(H,53,54)(H4,33,34,35)/t14-,15+,16-,17-,18-,19-,20-,22-/m0/s1
InChIKeyRHZQPXQOBYDGAF-CVLXTDMJSA-N
MW777.83 g/mol
LogP-7.26
Rot. Bonds27

About (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 56962708) has the molecular formula C30H55N11O13 and a molecular weight of 777.83 g/mol. Its IUPAC name is (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
PubChem CID56962708
Molecular FormulaC30H55N11O13
Molecular Weight777.83 g/mol
Exact Mass777.40
IUPAC Name(4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIInChI=1S/C30H55N11O13/c1-14(36-24(48)16(32)6-3-4-10-31)23(47)39-19(12-42)27(51)41-22(15(2)44)28(52)38-17(7-5-11-35-30(33)34)25(49)37-18(8-9-21(45)46)26(50)40-20(13-43)29(53)54/h14-20,22,42-44H,3-13,31-32H2,1-2H3,(H,36,48)(H,37,49)(H,38,52)(H,39,47)(H,40,50)(H,41,51)(H,45,46)(H,53,54)(H4,33,34,35)/t14-,15+,16-,17-,18-,19-,20-,22-/m0/s1
InChIKeyRHZQPXQOBYDGAF-CVLXTDMJSA-N
XLogP-7.26
TPSA426.33 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.83
LogP ≤ 5-7.26
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

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 (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 21124279
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 25192892
6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 22650801
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18302351
(3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10147399
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 16665356
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18302827
2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22743547
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18308667
6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18241242
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18303010
4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 22650591

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 56962708) is (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O.
What is the InChIKey of (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is RHZQPXQOBYDGAF-CVLXTDMJSA-N. The full InChI is InChI=1S/C30H55N11O13/c1-14(36-24(48)16(32)6-3-4-10-31)23(47)39-19(12-42)27(51)41-22(15(2)44)28(52)38-17(7-5-11-35-30(33)34)25(49)37-18(8-9-21(45)46)26(50)40-20(13-43)29(53)54/h14-20,22,42-44H,3-13,31-32H2,1-2H3,(H,36,48)(H,37,49)(H,38,52)(H,39,47)(H,40,50)(H,41,51)(H,45,46)(H,53,54)(H4,33,34,35)/t14-,15+,16-,17-,18-,19-,20-,22-/m0/s1.
What are the key properties of (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 777.83 g/mol, XLogP of -7.26, 27 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56962708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).