(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C43H80N20O15 — CID 88572939

IUPAC(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid
SMILESCN[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C43H80N20O15/c1-21(33(71)62-27(32(45)70)18-31(68)69)56-40(78)29(20-65)63-37(75)25(11-7-17-55-43(50)51)59-35(73)23(9-5-15-53-41(46)47)58-34(72)22(8-3-4-14-44)57-38(76)26(12-13-30(66)67)61-36(74)24(10-6-16-54-42(48)49)60-39(77)28(19-64)52-2/h21-29,52,64-65H,3-20,44H2,1-2H3,(H2,45,70)(H,56,78)(H,57,76)(H,58,72)(H,59,73)(H,60,77)(H,61,74)(H,62,71)(H,63,75)(H,66,67)(H,68,69)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)/t21-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyYCSQPNOUNCRODY-NVRHUXBUSA-N
MW1117.24 g/mol
LogP-10.43
Rot. Bonds41

About (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 88572939) has the molecular formula C43H80N20O15 and a molecular weight of 1117.24 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid
PubChem CID88572939
Molecular FormulaC43H80N20O15
Molecular Weight1117.24 g/mol
Exact Mass1116.61
IUPAC Name(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid
SMILESCN[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C43H80N20O15/c1-21(33(71)62-27(32(45)70)18-31(68)69)56-40(78)29(20-65)63-37(75)25(11-7-17-55-43(50)51)59-35(73)23(9-5-15-53-41(46)47)58-34(72)22(8-3-4-14-44)57-38(76)26(12-13-30(66)67)61-36(74)24(10-6-16-54-42(48)49)60-39(77)28(19-64)52-2/h21-29,52,64-65H,3-20,44H2,1-2H3,(H2,45,70)(H,56,78)(H,57,76)(H,58,72)(H,59,73)(H,60,77)(H,61,74)(H,62,71)(H,63,75)(H,66,67)(H,68,69)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)/t21-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyYCSQPNOUNCRODY-NVRHUXBUSA-N
XLogP-10.43
TPSA622.20 Ų
H-Bond Donors21
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.24
LogP ≤ 5-10.43
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1018

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-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid
CID 91545322
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18302351
(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
4-amino-5-[[6-amino-1-[[1-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 19915633
3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18244950
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18302349
2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]butanedioic acid
CID 18244894
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 44584996
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
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 24868213
2-[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18303503

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 88572939) is (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CN[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is YCSQPNOUNCRODY-NVRHUXBUSA-N. The full InChI is InChI=1S/C43H80N20O15/c1-21(33(71)62-27(32(45)70)18-31(68)69)56-40(78)29(20-65)63-37(75)25(11-7-17-55-43(50)51)59-35(73)23(9-5-15-53-41(46)47)58-34(72)22(8-3-4-14-44)57-38(76)26(12-13-30(66)67)61-36(74)24(10-6-16-54-42(48)49)60-39(77)28(19-64)52-2/h21-29,52,64-65H,3-20,44H2,1-2H3,(H2,45,70)(H,56,78)(H,57,76)(H,58,72)(H,59,73)(H,60,77)(H,61,74)(H,62,71)(H,63,75)(H,66,67)(H,68,69)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)/t21-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1117.24 g/mol, XLogP of -10.43, 41 rotatable bonds, 21 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88572939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).