(4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid

C19H33N5O7 — CID 54166080

IUPAC(4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)N(C(=O)CCCCCN)[C@H](C=O)CCC(=O)O)C(N)=O
InChIInChI=1S/C19H33N5O7/c1-12(21)19(31)23-14(18(22)30)7-8-16(27)24(13(11-25)6-9-17(28)29)15(26)5-3-2-4-10-20/h11-14H,2-10,20-21H2,1H3,(H2,22,30)(H,23,31)(H,28,29)/t12-,13-,14+/m0/s1
InChIKeyGTAPGCLBVORDLZ-MELADBBJSA-N
MW443.50 g/mol
LogP-1.61
Rot. Bonds16

About (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid

(4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid (PubChem CID 54166080) has the molecular formula C19H33N5O7 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid
PubChem CID54166080
Molecular FormulaC19H33N5O7
Molecular Weight443.50 g/mol
Exact Mass443.24
IUPAC Name(4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)N(C(=O)CCCCCN)[C@H](C=O)CCC(=O)O)C(N)=O
InChIInChI=1S/C19H33N5O7/c1-12(21)19(31)23-14(18(22)30)7-8-16(27)24(13(11-25)6-9-17(28)29)15(26)5-3-2-4-10-20/h11-14H,2-10,20-21H2,1H3,(H2,22,30)(H,23,31)(H,28,29)/t12-,13-,14+/m0/s1
InChIKeyGTAPGCLBVORDLZ-MELADBBJSA-N
XLogP-1.61
TPSA215.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18237051
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 11000252
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-N'-[(2S)-1-oxopropan-2-yl]pentanediamide
CID 173443479
6-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18232693
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18235038
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-(tridecanoylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10171146
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-N'-(6-oxohexyl)pentanediamide
CID 173333706

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid (CID 54166080) is (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@H](CCC(=O)N(C(=O)CCCCCN)[C@H](C=O)CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid?
The InChIKey is GTAPGCLBVORDLZ-MELADBBJSA-N. The full InChI is InChI=1S/C19H33N5O7/c1-12(21)19(31)23-14(18(22)30)7-8-16(27)24(13(11-25)6-9-17(28)29)15(26)5-3-2-4-10-20/h11-14H,2-10,20-21H2,1H3,(H2,22,30)(H,23,31)(H,28,29)/t12-,13-,14+/m0/s1.
What are the key properties of (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid?
(4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid has a molecular weight of 443.50 g/mol, XLogP of -1.61, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]-(6-aminohexanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 54166080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).