(4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C26H44N4O8 — CID 53322961

IUPAC(4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CC2CCC1C2)[C@@H](C)O)C(=O)O
InChIInChI=1S/C26H44N4O8/c1-13(2)21(26(37)38)29-23(34)14(3)28-25(36)22(15(4)31)30-24(35)19(7-8-20(32)33)27-10-9-18-12-16-5-6-17(18)11-16/h13-19,21-22,27,31H,5-12H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t14-,15+,16?,17?,18?,19-,21-,22-/m0/s1
InChIKeyBQLARHIUYSAOHF-QKDVZYMOSA-N
MW540.66 g/mol
LogP0.23
Rot. Bonds16

About (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 53322961) has the molecular formula C26H44N4O8 and a molecular weight of 540.66 g/mol. Its IUPAC name is (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID53322961
Molecular FormulaC26H44N4O8
Molecular Weight540.66 g/mol
Exact Mass540.32
IUPAC Name(4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CC2CCC1C2)[C@@H](C)O)C(=O)O
InChIInChI=1S/C26H44N4O8/c1-13(2)21(26(37)38)29-23(34)14(3)28-25(36)22(15(4)31)30-24(35)19(7-8-20(32)33)27-10-9-18-12-16-5-6-17(18)11-16/h13-19,21-22,27,31H,5-12H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t14-,15+,16?,17?,18?,19-,21-,22-/m0/s1
InChIKeyBQLARHIUYSAOHF-QKDVZYMOSA-N
XLogP0.23
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 50.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]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

(4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 53326546
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 25133600
(4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 44568794
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid
CID 25133947
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18747431
(4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 121493950
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 51350544
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(3-naphthalen-2-ylpropylamino)-5-oxopentanoic acid
CID 51350268
(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25062888
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11766362
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 10129632

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 53322961) is (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CC2CCC1C2)[C@@H](C)O)C(=O)O.
What is the InChIKey of (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BQLARHIUYSAOHF-QKDVZYMOSA-N. The full InChI is InChI=1S/C26H44N4O8/c1-13(2)21(26(37)38)29-23(34)14(3)28-25(36)22(15(4)31)30-24(35)19(7-8-20(32)33)27-10-9-18-12-16-5-6-17(18)11-16/h13-19,21-22,27,31H,5-12H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t14-,15+,16?,17?,18?,19-,21-,22-/m0/s1.
What are the key properties of (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 540.66 g/mol, XLogP of 0.23, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 53322961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).