(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C50H86N14O19 — CID 175944880

IUPAC(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C50H86N14O19/c1-23(2)19-32(41(74)56-22-36(67)57-27(11-15-37(68)69)42(75)58-29(12-16-38(70)71)44(77)61-31(49(82)83)9-8-18-55-50(53)54)62-47(80)33(20-24(3)4)63-45(78)30(13-17-39(72)73)59-43(76)28(10-14-35(51)66)60-46(79)34(21-25(5)6)64-48(81)40(52)26(7)65/h23-34,40,65H,8-22,52H2,1-7H3,(H2,51,66)(H,56,74)(H,57,67)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,63,78)(H,64,81)(H,68,69)(H,70,71)(H,72,73)(H,82,83)(H4,53,54,55)/t26-,27+,28+,29+,30+,31+,32+,33+,34+,40?/m1/s1
InChIKeyHGZJTRTXXUDEBP-ASDVRHRMSA-N
MW1187.32 g/mol
LogP-5.17
Rot. Bonds42

About (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175944880) has the molecular formula C50H86N14O19 and a molecular weight of 1187.32 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175944880
Molecular FormulaC50H86N14O19
Molecular Weight1187.32 g/mol
Exact Mass1186.62
IUPAC Name(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C50H86N14O19/c1-23(2)19-32(41(74)56-22-36(67)57-27(11-15-37(68)69)42(75)58-29(12-16-38(70)71)44(77)61-31(49(82)83)9-8-18-55-50(53)54)62-47(80)33(20-24(3)4)63-45(78)30(13-17-39(72)73)59-43(76)28(10-14-35(51)66)60-46(79)34(21-25(5)6)64-48(81)40(52)26(7)65/h23-34,40,65H,8-22,52H2,1-7H3,(H2,51,66)(H,56,74)(H,57,67)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,63,78)(H,64,81)(H,68,69)(H,70,71)(H,72,73)(H,82,83)(H4,53,54,55)/t26-,27+,28+,29+,30+,31+,32+,33+,34+,40?/m1/s1
InChIKeyHGZJTRTXXUDEBP-ASDVRHRMSA-N
XLogP-5.17
TPSA564.84 Ų
H-Bond Donors18
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.32
LogP ≤ 5-5.17
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1017

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-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10128954
4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 22705326
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18745521
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175736211
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235484
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 18479590
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18263058
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265258
2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18411352
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18745920
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 25069731
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18745561

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 175944880) is (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)C(N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HGZJTRTXXUDEBP-ASDVRHRMSA-N. The full InChI is InChI=1S/C50H86N14O19/c1-23(2)19-32(41(74)56-22-36(67)57-27(11-15-37(68)69)42(75)58-29(12-16-38(70)71)44(77)61-31(49(82)83)9-8-18-55-50(53)54)62-47(80)33(20-24(3)4)63-45(78)30(13-17-39(72)73)59-43(76)28(10-14-35(51)66)60-46(79)34(21-25(5)6)64-48(81)40(52)26(7)65/h23-34,40,65H,8-22,52H2,1-7H3,(H2,51,66)(H,56,74)(H,57,67)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,63,78)(H,64,81)(H,68,69)(H,70,71)(H,72,73)(H,82,83)(H4,53,54,55)/t26-,27+,28+,29+,30+,31+,32+,33+,34+,40?/m1/s1.
What are the key properties of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1187.32 g/mol, XLogP of -5.17, 42 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175944880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).