4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C43H64N12O16 — CID 23094283

IUPAC4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C43H64N12O16/c1-22(40(68)54-16-6-11-30(54)38(66)51-27(19-33(60)61)36(64)53-29(21-57)42(70)71)48-34(62)25(10-5-15-47-43(45)46)49-35(63)26(18-23-8-3-2-4-9-23)50-37(65)28(20-56)52-39(67)31-12-7-17-55(31)41(69)24(44)13-14-32(58)59/h2-4,8-9,22,24-31,56-57H,5-7,10-21,44H2,1H3,(H,48,62)(H,49,63)(H,50,65)(H,51,66)(H,52,67)(H,53,64)(H,58,59)(H,60,61)(H,70,71)(H4,45,46,47)
InChIKeyYOGBBHBYUVDEEZ-UHFFFAOYSA-N
MW1005.05 g/mol
LogP-6.07
Rot. Bonds28

About 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 23094283) has the molecular formula C43H64N12O16 and a molecular weight of 1005.05 g/mol. Its IUPAC name is 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID23094283
Molecular FormulaC43H64N12O16
Molecular Weight1005.05 g/mol
Exact Mass1004.46
IUPAC Name4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C43H64N12O16/c1-22(40(68)54-16-6-11-30(54)38(66)51-27(19-33(60)61)36(64)53-29(21-57)42(70)71)48-34(62)25(10-5-15-47-43(45)46)49-35(63)26(18-23-8-3-2-4-9-23)50-37(65)28(20-56)52-39(67)31-12-7-17-55(31)41(69)24(44)13-14-32(58)59/h2-4,8-9,22,24-31,56-57H,5-7,10-21,44H2,1H3,(H,48,62)(H,49,63)(H,50,65)(H,51,66)(H,52,67)(H,53,64)(H,58,59)(H,60,61)(H,70,71)(H4,45,46,47)
InChIKeyYOGBBHBYUVDEEZ-UHFFFAOYSA-N
XLogP-6.07
TPSA458.00 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.05
LogP ≤ 5-6.07
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

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 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350
(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10770802
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711213
4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18246188
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 71541932
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 102171695
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 175918080
2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18246087
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18246434
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 3086119
4-[2-[[4-amino-1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-4-oxobutanoic acid
CID 73128195
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 155522622

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 23094283) is 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is YOGBBHBYUVDEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N12O16/c1-22(40(68)54-16-6-11-30(54)38(66)51-27(19-33(60)61)36(64)53-29(21-57)42(70)71)48-34(62)25(10-5-15-47-43(45)46)49-35(63)26(18-23-8-3-2-4-9-23)50-37(65)28(20-56)52-39(67)31-12-7-17-55(31)41(69)24(44)13-14-32(58)59/h2-4,8-9,22,24-31,56-57H,5-7,10-21,44H2,1H3,(H,48,62)(H,49,63)(H,50,65)(H,51,66)(H,52,67)(H,53,64)(H,58,59)(H,60,61)(H,70,71)(H4,45,46,47).
What are the key properties of 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1005.05 g/mol, XLogP of -6.07, 28 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[[1-[[1-[[1-[[1-[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 23094283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).