(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C41H70N12O16 — CID 11205369

IUPAC(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C41H70N12O16/c1-7-20(6)32(53-33(61)21(42)10-12-28(55)56)39(67)51-26(17-30(59)60)38(66)47-22(9-8-14-46-41(44)45)34(62)49-24(15-18(2)3)36(64)50-25(16-27(43)54)37(65)48-23(11-13-29(57)58)35(63)52-31(19(4)5)40(68)69/h18-26,31-32H,7-17,42H2,1-6H3,(H2,43,54)(H,47,66)(H,48,65)(H,49,62)(H,50,64)(H,51,67)(H,52,63)(H,53,61)(H,55,56)(H,57,58)(H,59,60)(H,68,69)(H4,44,45,46)/t20-,21-,22-,23-,24-,25-,26-,31-,32-/m0/s1
InChIKeyPPQPBOUIMNYPAI-ZUDSCCCBSA-N
MW987.08 g/mol
LogP-4.33
Rot. Bonds34

About (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11205369) has the molecular formula C41H70N12O16 and a molecular weight of 987.08 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11205369
Molecular FormulaC41H70N12O16
Molecular Weight987.08 g/mol
Exact Mass986.50
IUPAC Name(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C41H70N12O16/c1-7-20(6)32(53-33(61)21(42)10-12-28(55)56)39(67)51-26(17-30(59)60)38(66)47-22(9-8-14-46-41(44)45)34(62)49-24(15-18(2)3)36(64)50-25(16-27(43)54)37(65)48-23(11-13-29(57)58)35(63)52-31(19(4)5)40(68)69/h18-26,31-32H,7-17,42H2,1-6H3,(H2,43,54)(H,47,66)(H,48,65)(H,49,62)(H,50,64)(H,51,67)(H,52,63)(H,53,61)(H,55,56)(H,57,58)(H,59,60)(H,68,69)(H4,44,45,46)/t20-,21-,22-,23-,24-,25-,26-,31-,32-/m0/s1
InChIKeyPPQPBOUIMNYPAI-ZUDSCCCBSA-N
XLogP-4.33
TPSA486.41 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.08
LogP ≤ 5-4.33
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)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18244600
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263291
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 134825973
4-[[1-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18694724
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylbutanoic acid
CID 18480396
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18244142
(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175735403
5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18242566
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 16719057
(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 10153972
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18478791
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18250136

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 11205369) is (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PPQPBOUIMNYPAI-ZUDSCCCBSA-N. The full InChI is InChI=1S/C41H70N12O16/c1-7-20(6)32(53-33(61)21(42)10-12-28(55)56)39(67)51-26(17-30(59)60)38(66)47-22(9-8-14-46-41(44)45)34(62)49-24(15-18(2)3)36(64)50-25(16-27(43)54)37(65)48-23(11-13-29(57)58)35(63)52-31(19(4)5)40(68)69/h18-26,31-32H,7-17,42H2,1-6H3,(H2,43,54)(H,47,66)(H,48,65)(H,49,62)(H,50,64)(H,51,67)(H,52,63)(H,53,61)(H,55,56)(H,57,58)(H,59,60)(H,68,69)(H4,44,45,46)/t20-,21-,22-,23-,24-,25-,26-,31-,32-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 987.08 g/mol, XLogP of -4.33, 34 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11205369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).